Title: | triclopyr_CONF2_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244343 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C7H4Cl3NO3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C9 | 1.714792 |
Cl2 | C12 | 1.714048 |
Cl3 | C13 | 1.717587 |
O4 | C10 | 1.412383 |
O4 | C8 | 1.329212 |
O5 | C14 | 1.319014 |
O5 | H18 | 0.970342 |
O6 | C14 | 1.206764 |
N7 | C13 | 1.314673 |
N7 | C8 | 1.311379 |
C8 | C9 | 1.399122 |
C9 | C11 | 1.374843 |
C10 | C14 | 1.509348 |
C10 | H16 | 1.091028 |
C10 | H15 | 1.090739 |
C11 | C12 | 1.390054 |
C11 | H17 | 1.081246 |
C12 | C13 | 1.383490 |
CPCM Dielectric | -0.02586797Eh |
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 | -1930.28869566 | Eh |
Nuclear Repulsion | 1215.25387733 | Eh |
Electronic Energy | -3145.54257299 | Eh |
One Electron Energy | -5073.48888813 | Eh |
Two Electron Energy | 1927.94631513 | Eh |
Potential Energy | -3856.46392653 | Eh |
Kinetic Energy | 1926.17523087 | Eh |
Virial Ratio | 2.00213556 | |
Dispersion correction | -0.008071130 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.91054 | 12.97562 | 0.06508 |
y | 0.99223 | -2.15060 | -1.15837 |
z | 0.02696 | 0.34562 | 0.37258 |
μ [Debye] | 3.09733 |
Total Energy | -1930.28869566 | Eh |
CPCM Dielectric | -0.02586797 | Eh |
Nuclear Repulsion | 1215.25387733 | Eh |
Dispersion correction | -0.008071130 | Eh |