Table 8 Electrostatic potential values V(r) and their fitting electrostatic point charges on each atom of CAFI molecule computed at wb97xd/6-311 + + G(d, p) basis set for different phases
Atoms | gas | Ethanol | Heptane | Methanol | |||||
|---|---|---|---|---|---|---|---|---|---|
V(r) (a.u) | Charge (e) | V(r) (a.u) | Charge (e) | V(r) (a.u) | Charge (e) | V(r) (a.u) | Charge (e) | ||
C1 | -14.73 | -0.446 | -14.726 | -0.483 | -14.729 | -0.458 | -14.725 | -0.483 | Â |
N2 | -18.301 | 0.171 | -18.292 | 0.197 | -18.298 | 0.179 | -18.292 | 0.198 | Â |
N3 | -18.325 | -0.333 | -18.323 | -0.368 | -18.325 | -0.347 | -18.323 | -0.368 | Â |
C4 | -14.625 | 0.703 | -14.625 | 0.768 | -14.625 | 0.727 | -14.625 | 0.769 | Â |
C5 | -14.69 | 0.541 | -14.688 | 0.594 | -14.69 | 0.56 | -14.688 | 0.595 | Â |
N6 | -18.394 | -0.571 | -18.397 | -0.644 | -18.395 | -0.597 | -18.397 | -0.645 | Â |
N7 | -18.332 | -0.436 | -18.332 | -0.472 | -18.332 | -0.45 | -18.332 | -0.473 | Â |
C8 | -14.646 | 0.727 | -14.644 | 0.787 | -14.646 | 0.748 | -14.644 | 0.788 | Â |
O9 | -22.39 | -0.549 | -22.399 | -0.607 | -22.394 | -0.57 | -22.4 | -0.608 | Â |
O10 | -22.396 | -0.552 | -22.409 | -0.618 | -22.401 | -0.576 | -22.409 | -0.619 | Â |
C11 | -14.745 | 0.029 | -14.748 | 0.06 | -14.746 | 0.04 | -14.748 | 0.061 | Â |
C12 | -14.735 | 0.001 | -14.736 | 0.025 | -14.736 | 0.01 | -14.736 | 0.025 | Â |
C13 | -14.709 | -0.331 | -14.703 | -0.355 | -14.707 | -0.34 | -14.703 | -0.356 | Â |
C14 | -14.689 | 0.142 | -14.681 | 0.178 | -14.687 | 0.155 | -14.681 | 0.178 | Â |
H15 | -1.052 | 0.125 | -1.036 | 0.139 | -1.046 | 0.13 | -1.036 | 0.139 | Â |
H16 | -1.109 | 0.057 | -1.113 | 0.051 | -1.11 | 0.055 | -1.113 | 0.051 | Â |
H17 | -1.112 | 0.057 | -1.114 | 0.053 | -1.113 | 0.056 | -1.115 | 0.053 | Â |
H18 | -1.112 | 0.057 | -1.114 | 0.053 | -1.113 | 0.056 | -1.115 | 0.053 | Â |
H19 | -1.1 | 0.077 | -1.104 | 0.073 | -1.102 | 0.076 | -1.104 | 0.073 | Â |
H20 | -1.104 | 0.055 | -1.102 | 0.056 | -1.103 | 0.056 | -1.102 | 0.056 | Â |
H21 | -1.104 | 0.055 | -1.102 | 0.056 | -1.103 | 0.056 | -1.102 | 0.056 | Â |
H22 | -1.071 | 0.117 | -1.055 | 0.145 | -1.065 | 0.127 | -1.054 | 0.145 | Â |
H23 | -1.082 | 0.151 | -1.078 | 0.156 | -1.081 | 0.154 | -1.078 | 0.156 | Â |
H24 | -1.082 | -0.151 | -1.078 | 0.156 | -1.081 | -0.154 | -1.078 | 0.156 | Â |