Title: | tetraconazole_CONF241_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205971 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C13H11Cl2F4N3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.734087 |
Cl2 | C21 | 1.728239 |
F3 | C17 | 1.359012 |
F4 | C17 | 1.356685 |
F5 | C22 | 1.351808 |
F6 | C22 | 1.352260 |
O7 | C13 | 1.436099 |
O7 | C17 | 1.333823 |
N8 | C12 | 1.446309 |
N8 | N9 | 1.335416 |
N8 | C20 | 1.332123 |
N9 | C23 | 1.307286 |
N10 | C23 | 1.345361 |
N10 | C20 | 1.310851 |
C11 | C12 | 1.534814 |
C11 | C13 | 1.523148 |
C11 | C14 | 1.508797 |
C11 | H24 | 1.091419 |
C12 | H26 | 1.088913 |
C12 | H25 | 1.088249 |
C13 | H27 | 1.091295 |
C13 | H28 | 1.090581 |
C14 | C16 | 1.393875 |
C14 | C15 | 1.392365 |
C15 | C18 | 1.387688 |
C16 | C19 | 1.382465 |
C16 | H29 | 1.082647 |
C17 | C22 | 1.528788 |
C18 | C21 | 1.382289 |
C18 | H30 | 1.080987 |
C19 | C21 | 1.384583 |
C19 | H31 | 1.080755 |
C20 | H32 | 1.078372 |
C22 | H33 | 1.090308 |
C23 | H34 | 1.078790 |
CPCM Dielectric | -0.03263455Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2061.43069184 | Eh |
Nuclear Repulsion | 2324.20156084 | Eh |
Electronic Energy | -4385.63225268 | Eh |
One Electron Energy | -7460.21667004 | Eh |
Two Electron Energy | 3074.58441736 | Eh |
Potential Energy | -4117.30807668 | Eh |
Kinetic Energy | 2055.87738484 | Eh |
Virial Ratio | 2.00270119 | |
Dispersion correction | -0.019015298 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -8.37962 | 10.21211 | 1.83249 |
y | -4.35671 | 5.53183 | 1.17512 |
z | 8.19057 | -7.99563 | 0.19494 |
μ [Debye] | 5.55539 |
Total Energy | -2061.43069184 | Eh |
CPCM Dielectric | -0.03263455 | Eh |
Nuclear Repulsion | 2324.20156084 | Eh |
Dispersion correction | -0.019015298 | Eh |