Title: | glyphosate_CONF3_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/293725 |
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 | 1.826535 |
P1 | O3 | 1.609904 |
P1 | O2 | 1.607828 |
P1 | O4 | 1.480623 |
O2 | H16 | 0.970140 |
O3 | H17 | 0.963486 |
O5 | C10 | 1.323169 |
O5 | H18 | 0.966669 |
O6 | C10 | 1.207264 |
N7 | C8 | 1.445699 |
N7 | C9 | 1.434754 |
N7 | H13 | 1.009187 |
C8 | H11 | 1.093399 |
C8 | H12 | 1.091754 |
C9 | C10 | 1.516584 |
C9 | H15 | 1.096805 |
C9 | H14 | 1.091204 |
Value | Units | |
---|---|---|
Total Energy | -891.58209835 | Eh |
Nuclear Repulsion | 723.10678561 | Eh |
Electronic Energy | -1614.68888397 | Eh |
One Electron Energy | -2663.74864564 | Eh |
Two Electron Energy | 1049.05976167 | Eh |
Potential Energy | -1780.23333412 | Eh |
Kinetic Energy | 888.65123576 | Eh |
Virial Ratio | 2.00329810 | |
Dispersion correction | -0.007547722 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.18254 | -2.75691 | 0.42563 |
y | -4.64415 | 4.33071 | -0.31344 |
z | -1.00024 | 0.95790 | -0.04234 |
μ [Debye] | 1.34787 |
Total Energy | -891.58209835 | Eh |
Nuclear Repulsion | 723.10678561 | Eh |
Dispersion correction | -0.007547722 | Eh |