Title: | ipconazole_RSS_CONF6_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208007 |
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 | 1.735791 |
O2 | C6 | 1.407046 |
O2 | H35 | 0.969385 |
N3 | C12 | 1.447328 |
N3 | N4 | 1.336896 |
N3 | C17 | 1.333224 |
N4 | C22 | 1.310579 |
N5 | C22 | 1.344781 |
N5 | C17 | 1.313466 |
C6 | C8 | 1.569909 |
C6 | C7 | 1.544112 |
C6 | C12 | 1.537051 |
C7 | C11 | 1.538169 |
C7 | C9 | 1.522380 |
C7 | H24 | 1.099037 |
C8 | C10 | 1.542108 |
C8 | C13 | 1.531117 |
C8 | H25 | 1.094454 |
C9 | C10 | 1.522942 |
C9 | H27 | 1.094164 |
C9 | H26 | 1.091348 |
C10 | H29 | 1.094185 |
C10 | H28 | 1.090938 |
C11 | C15 | 1.527459 |
C11 | C14 | 1.527445 |
C11 | H30 | 1.096219 |
C12 | H32 | 1.091149 |
C12 | H31 | 1.088875 |
C13 | C16 | 1.503947 |
C13 | H34 | 1.094713 |
C13 | H33 | 1.092114 |
C14 | H37 | 1.092169 |
C14 | H38 | 1.091852 |
C14 | H36 | 1.089945 |
C15 | H39 | 1.093149 |
C15 | H41 | 1.091919 |
C15 | H40 | 1.091585 |
C16 | C19 | 1.393453 |
C16 | C18 | 1.391559 |
C17 | H42 | 1.078901 |
C18 | C20 | 1.387491 |
C18 | H43 | 1.083005 |
C19 | C21 | 1.385055 |
C19 | H44 | 1.083964 |
C20 | C23 | 1.384024 |
C20 | H45 | 1.081919 |
C21 | C23 | 1.385535 |
C21 | H46 | 1.081626 |
C22 | H47 | 1.078484 |
CPCM Dielectric | -0.02486340Eh |
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 | -1400.16902442 | Eh |
Nuclear Repulsion | 2211.75865996 | Eh |
Electronic Energy | -3611.92768437 | Eh |
One Electron Energy | -6307.98483373 | Eh |
Two Electron Energy | 2696.05714936 | Eh |
Potential Energy | -2795.40810601 | Eh |
Kinetic Energy | 1395.23908159 | Eh |
Virial Ratio | 2.00353340 | |
Dispersion correction | -0.030434083 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -50.62965 | 48.31750 | -2.31215 |
y | -5.54997 | 5.06046 | -0.48951 |
z | 1.42304 | -0.29386 | 1.12918 |
μ [Debye] | 6.65773 |
Total Energy | -1400.16902442 | Eh |
CPCM Dielectric | -0.0248634 | Eh |
Nuclear Repulsion | 2211.75865996 | Eh |
Dispersion correction | -0.030434083 | Eh |