Title: | azaconazole_CONF14_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210689 |
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 | 1.732085 |
Cl2 | C18 | 1.727608 |
O3 | C11 | 1.424679 |
O3 | C8 | 1.402196 |
O4 | C12 | 1.420784 |
O4 | C8 | 1.396032 |
N5 | C9 | 1.439357 |
N5 | N6 | 1.335720 |
N5 | C17 | 1.333612 |
N6 | C19 | 1.306770 |
N7 | C19 | 1.345813 |
N7 | C17 | 1.309687 |
C8 | C9 | 1.533485 |
C8 | C10 | 1.530468 |
C9 | H20 | 1.089491 |
C9 | H21 | 1.088382 |
C10 | C13 | 1.393317 |
C10 | C14 | 1.392488 |
C11 | C12 | 1.520457 |
C11 | H23 | 1.091718 |
C11 | H22 | 1.090486 |
C12 | H25 | 1.094461 |
C12 | H24 | 1.088222 |
C13 | C15 | 1.387068 |
C14 | C16 | 1.384125 |
C14 | H26 | 1.080729 |
C15 | C18 | 1.383062 |
C15 | H27 | 1.080981 |
C16 | C18 | 1.383416 |
C16 | H28 | 1.080722 |
C17 | H29 | 1.078896 |
C19 | H30 | 1.078664 |
CPCM Dielectric | -0.02904187Eh |
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 | -1699.07825835 | Eh |
Nuclear Repulsion | 1768.99564046 | Eh |
Electronic Energy | -3468.07389880 | Eh |
One Electron Energy | -5848.17815126 | Eh |
Two Electron Energy | 2380.10425245 | Eh |
Potential Energy | -3393.67847302 | Eh |
Kinetic Energy | 1694.60021467 | Eh |
Virial Ratio | 2.00264254 | |
Dispersion correction | -0.017606969 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.73542 | 15.84484 | -0.89059 |
y | -2.58739 | 0.81822 | -1.76916 |
z | 8.16981 | -8.41870 | -0.24889 |
μ [Debye] | 5.07407 |
Total Energy | -1699.07825835 | Eh |
CPCM Dielectric | -0.02904187 | Eh |
Nuclear Repulsion | 1768.99564046 | Eh |
Dispersion correction | -0.017606969 | Eh |