Title: | ipconazole_RSS_CONF8_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208003 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H24ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C23 | 1.736570 |
O2 | C6 | 1.408057 |
O2 | H35 | 0.969568 |
N3 | C12 | 1.448245 |
N3 | N4 | 1.337086 |
N3 | C17 | 1.332846 |
N4 | C22 | 1.310713 |
N5 | C22 | 1.344414 |
N5 | C17 | 1.313554 |
C6 | C8 | 1.570434 |
C6 | C7 | 1.545149 |
C6 | C12 | 1.535629 |
C7 | C11 | 1.538462 |
C7 | C9 | 1.522469 |
C7 | H24 | 1.098846 |
C8 | C10 | 1.541620 |
C8 | C13 | 1.530626 |
C8 | H25 | 1.094474 |
C9 | C10 | 1.522630 |
C9 | H27 | 1.094005 |
C9 | H26 | 1.091485 |
C10 | H29 | 1.094024 |
C10 | H28 | 1.090834 |
C11 | C15 | 1.527810 |
C11 | C14 | 1.527702 |
C11 | H30 | 1.096222 |
C12 | H32 | 1.091179 |
C12 | H31 | 1.088908 |
C13 | C16 | 1.504169 |
C13 | H34 | 1.094691 |
C13 | H33 | 1.091999 |
C14 | H36 | 1.092184 |
C14 | H37 | 1.091917 |
C14 | H38 | 1.089997 |
C15 | H39 | 1.093158 |
C15 | H41 | 1.091931 |
C15 | H40 | 1.091564 |
C16 | C18 | 1.393561 |
C16 | C19 | 1.391760 |
C17 | H42 | 1.078878 |
C18 | C20 | 1.385201 |
C18 | H43 | 1.084094 |
C19 | C21 | 1.387741 |
C19 | H44 | 1.083279 |
C20 | C23 | 1.385518 |
C20 | H45 | 1.081841 |
C21 | C23 | 1.384127 |
C21 | H46 | 1.081964 |
C22 | H47 | 1.078632 |
CPCM Dielectric | -0.02495899Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1400.16873365 | Eh |
Nuclear Repulsion | 2213.25572715 | Eh |
Electronic Energy | -3613.42446080 | Eh |
One Electron Energy | -6310.96507795 | Eh |
Two Electron Energy | 2697.54061715 | Eh |
Potential Energy | -2795.40317561 | Eh |
Kinetic Energy | 1395.23444196 | Eh |
Virial Ratio | 2.00353653 | |
Dispersion correction | -0.030529762 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -50.76105 | 48.46231 | -2.29874 |
y | -5.63945 | 5.10165 | -0.53780 |
z | 1.30406 | -0.19475 | 1.10930 |
μ [Debye] | 6.63014 |
Total Energy | -1400.16873365 | Eh |
CPCM Dielectric | -0.02495899 | Eh |
Nuclear Repulsion | 2213.25572715 | Eh |
Dispersion correction | -0.030529762 | Eh |