Title: | ipconazole_RRS_CONF30_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208325 |
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 | 1.734476 |
O2 | C6 | 1.403904 |
O2 | H35 | 0.963719 |
N3 | C12 | 1.444628 |
N3 | N4 | 1.335964 |
N3 | C17 | 1.333049 |
N4 | C22 | 1.309340 |
N5 | C22 | 1.345400 |
N5 | C17 | 1.312634 |
C6 | C12 | 1.553886 |
C6 | C7 | 1.550345 |
C6 | C8 | 1.539590 |
C7 | C9 | 1.538235 |
C7 | C11 | 1.533239 |
C7 | H24 | 1.098093 |
C8 | C10 | 1.528026 |
C8 | C13 | 1.527117 |
C8 | H25 | 1.097364 |
C9 | C10 | 1.542356 |
C9 | H27 | 1.093573 |
C9 | H26 | 1.089791 |
C10 | H28 | 1.093975 |
C10 | H29 | 1.089960 |
C11 | C15 | 1.527563 |
C11 | C14 | 1.527049 |
C11 | H30 | 1.096799 |
C12 | H31 | 1.089916 |
C12 | H32 | 1.089340 |
C13 | C16 | 1.503495 |
C13 | H34 | 1.092830 |
C13 | H33 | 1.092823 |
C14 | H37 | 1.092338 |
C14 | H36 | 1.092033 |
C14 | H38 | 1.091837 |
C15 | H41 | 1.093199 |
C15 | H39 | 1.091697 |
C15 | H40 | 1.090820 |
C16 | C19 | 1.393256 |
C16 | C18 | 1.391865 |
C17 | H42 | 1.078533 |
C18 | C20 | 1.387714 |
C18 | H43 | 1.083431 |
C19 | C21 | 1.386235 |
C19 | H44 | 1.083782 |
C20 | C23 | 1.384996 |
C20 | H45 | 1.081806 |
C21 | C23 | 1.386142 |
C21 | H46 | 1.081771 |
C22 | H47 | 1.078928 |
CPCM Dielectric | -0.02644545Eh |
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 | -1400.16696479 | Eh |
Nuclear Repulsion | 2095.71942870 | Eh |
Electronic Energy | -3495.88639349 | Eh |
One Electron Energy | -6075.28241411 | Eh |
Two Electron Energy | 2579.39602062 | Eh |
Potential Energy | -2795.39835320 | Eh |
Kinetic Energy | 1395.23138840 | Eh |
Virial Ratio | 2.00353746 | |
Dispersion correction | -0.026570981 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -43.48786 | 41.74098 | -1.74688 |
y | -5.38616 | 6.00722 | 0.62105 |
z | 1.88709 | -2.98987 | -1.10279 |
μ [Debye] | 5.48313 |
Total Energy | -1400.16696479 | Eh |
CPCM Dielectric | -0.02644545 | Eh |
Nuclear Repulsion | 2095.7194287 | Eh |
Dispersion correction | -0.026570981 | Eh |