GENERAL INFO

Title: glyphosate_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377704
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C3H8NO5P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 O2 1.607828
P1 O4 1.480623
P1 O3 1.609904
P1 C8 1.826535
O2 H16 0.970140
O3 H17 0.963486
O5 C10 1.323169
O5 H18 0.966669
O6 C10 1.207264
N7 C9 1.434754
N7 H13 1.009187
N7 C8 1.445699
C8 H11 1.093399
C8 H12 1.091754
C9 C10 1.516584
C9 H15 1.096805
C9 H14 1.091204

Total SCF energy

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

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.58209835 Eh
Final Single Point Energy -891.58964608
Nuclear Repulsion 723.10678561 Eh
Dispersion correction -0.007547722 Eh

Report data Creative Commons License
This HTML file Creative Commons License