Title: | glyphosate_CONF11_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293716 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C3H8NO5P |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
P1 | C8 | 1.817777 |
P1 | O2 | 1.614676 |
P1 | O3 | 1.587717 |
P1 | O4 | 1.488619 |
O2 | H16 | 0.967710 |
O3 | H17 | 0.993072 |
O5 | C10 | 1.318579 |
O5 | H18 | 0.970868 |
O6 | C10 | 1.215773 |
N7 | C8 | 1.450652 |
N7 | C9 | 1.431868 |
N7 | H13 | 1.009866 |
C8 | H11 | 1.095815 |
C8 | H12 | 1.092697 |
C9 | C10 | 1.511343 |
C9 | H14 | 1.093578 |
C9 | H15 | 1.092692 |
CPCM Dielectric | -0.05867313Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
P | 2.1200 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -891.61400132 | Eh |
Nuclear Repulsion | 701.94711843 | Eh |
Electronic Energy | -1593.56111975 | Eh |
One Electron Energy | -2620.95269166 | Eh |
Two Electron Energy | 1027.39157191 | Eh |
Potential Energy | -1780.17628138 | Eh |
Kinetic Energy | 888.56228006 | Eh |
Virial Ratio | 2.00343445 | |
Dispersion correction | -0.007226756 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 6.55544 | -3.15815 | 3.39729 |
y | -5.01570 | 3.76637 | -1.24933 |
z | -1.42032 | 0.37706 | -1.04326 |
μ [Debye] | 9.57512 |
Total Energy | -891.61400132 | Eh |
CPCM Dielectric | -0.05867313 | Eh |
Nuclear Repulsion | 701.94711843 | Eh |
Dispersion correction | -0.007226756 | Eh |