Title: | glyphosate_CONF5_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293714 |
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 | 1.823179 |
P1 | O3 | 1.612268 |
P1 | O2 | 1.602276 |
P1 | O4 | 1.488806 |
O2 | H16 | 0.980975 |
O3 | H17 | 0.969050 |
O5 | C10 | 1.320147 |
O5 | H18 | 0.970773 |
O6 | C10 | 1.214206 |
N7 | C8 | 1.444062 |
N7 | C9 | 1.436444 |
N7 | H13 | 1.011177 |
C8 | H12 | 1.092641 |
C8 | H11 | 1.091925 |
C9 | C10 | 1.510810 |
C9 | H14 | 1.095334 |
C9 | H15 | 1.091413 |
CPCM Dielectric | -0.05308754Eh |
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 | -891.61481697 | Eh |
Nuclear Repulsion | 719.32699964 | Eh |
Electronic Energy | -1610.94181662 | Eh |
One Electron Energy | -2655.74892208 | Eh |
Two Electron Energy | 1044.80710547 | Eh |
Potential Energy | -1780.17927400 | Eh |
Kinetic Energy | 888.56445702 | Eh |
Virial Ratio | 2.00343291 | |
Dispersion correction | -0.007731023 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.69059 | -2.52306 | 3.16753 |
y | -4.14197 | 4.16449 | 0.02252 |
z | 0.87690 | 0.15706 | 1.03396 |
μ [Debye] | 8.46951 |
Total Energy | -891.61481697 | Eh |
CPCM Dielectric | -0.05308754 | Eh |
Nuclear Repulsion | 719.32699964 | Eh |
Dispersion correction | -0.007731023 | Eh |