Title: | pyrifenox_E_CONF45_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212969 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H12Cl2N2O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C10 | 1.729268 |
Cl2 | C16 | 1.727426 |
O3 | C19 | 1.416360 |
O3 | N4 | 1.362403 |
N4 | C7 | 1.272757 |
N5 | C18 | 1.328174 |
N5 | C13 | 1.327446 |
C6 | C7 | 1.505419 |
C6 | C9 | 1.504978 |
C6 | H21 | 1.091135 |
C6 | H20 | 1.088307 |
C7 | C8 | 1.481513 |
C8 | C11 | 1.391052 |
C8 | C10 | 1.390864 |
C9 | C12 | 1.389647 |
C9 | C13 | 1.389567 |
C10 | C14 | 1.384723 |
C11 | C15 | 1.384817 |
C11 | H22 | 1.081524 |
C12 | C17 | 1.384797 |
C12 | H23 | 1.082848 |
C13 | H24 | 1.085241 |
C14 | C16 | 1.385390 |
C14 | H25 | 1.080753 |
C15 | C16 | 1.384661 |
C15 | H26 | 1.080637 |
C17 | C18 | 1.385564 |
C17 | H27 | 1.080892 |
C18 | H28 | 1.083381 |
C19 | H30 | 1.091880 |
C19 | H31 | 1.091656 |
C19 | H29 | 1.088045 |
CPCM Dielectric | -0.02099635Eh |
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 | -1645.85661566 | Eh |
Nuclear Repulsion | 1611.05433691 | Eh |
Electronic Energy | -3256.91095257 | Eh |
One Electron Energy | -5457.93604737 | Eh |
Two Electron Energy | 2201.02509480 | Eh |
Potential Energy | -3287.31552625 | Eh |
Kinetic Energy | 1641.45891059 | Eh |
Virial Ratio | 2.00267914 | |
Dispersion correction | -0.015745343 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 22.43792 | -20.89612 | 1.54180 |
y | 12.63950 | -12.41320 | 0.22631 |
z | 6.90118 | -6.22225 | 0.67893 |
μ [Debye] | 4.32054 |
Total Energy | -1645.85661566 | Eh |
CPCM Dielectric | -0.02099635 | Eh |
Nuclear Repulsion | 1611.05433691 | Eh |
Dispersion correction | -0.015745343 | Eh |