Title: | azaconazole_CONF4_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210683 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C12H11Cl2N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C13 | 1.732389 |
Cl2 | C18 | 1.727288 |
O3 | C11 | 1.424762 |
O3 | C8 | 1.399818 |
O4 | C12 | 1.418761 |
O4 | C8 | 1.395464 |
N5 | C9 | 1.437835 |
N5 | N6 | 1.335201 |
N5 | C17 | 1.333652 |
N6 | C19 | 1.307151 |
N7 | C19 | 1.345827 |
N7 | C17 | 1.308967 |
C8 | C9 | 1.533542 |
C8 | C10 | 1.530485 |
C9 | H21 | 1.089097 |
C9 | H20 | 1.087875 |
C10 | C13 | 1.393677 |
C10 | C14 | 1.391884 |
C11 | C12 | 1.532618 |
C11 | H22 | 1.092275 |
C11 | H23 | 1.089896 |
C12 | H25 | 1.093499 |
C12 | H24 | 1.088605 |
C13 | C15 | 1.386405 |
C14 | C16 | 1.384435 |
C14 | H26 | 1.080259 |
C15 | C18 | 1.383577 |
C15 | H27 | 1.081017 |
C16 | C18 | 1.382872 |
C16 | H28 | 1.080778 |
C17 | H29 | 1.078918 |
C19 | H30 | 1.078723 |
CPCM Dielectric | -0.02884032Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1699.07813560 | Eh |
Nuclear Repulsion | 1778.74805512 | Eh |
Electronic Energy | -3477.82619072 | Eh |
One Electron Energy | -5867.66476278 | Eh |
Two Electron Energy | 2389.83857207 | Eh |
Potential Energy | -3393.68524644 | Eh |
Kinetic Energy | 1694.60711085 | Eh |
Virial Ratio | 2.00263838 | |
Dispersion correction | -0.018005652 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.63484 | 14.84558 | -0.78926 |
y | 0.30823 | -2.09051 | -1.78228 |
z | -9.10283 | 8.54434 | -0.55849 |
μ [Debye] | 5.15387 |
Total Energy | -1699.0781356 | Eh |
CPCM Dielectric | -0.02884032 | Eh |
Nuclear Repulsion | 1778.74805512 | Eh |
Dispersion correction | -0.018005652 | Eh |