GENERAL INFO

Title: glyphosate_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377703
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 O3 1.631230
P1 O2 1.599575
P1 O4 1.471978
P1 C8 1.829623
O2 H16 0.974557
O3 H17 0.963511
O5 C10 1.324978
O5 H18 0.966954
O6 C10 1.207352
N7 C9 1.428750
N7 H13 1.007765
N7 C8 1.442608
C8 H11 1.092389
C8 H12 1.093390
C9 C10 1.516388
C9 H15 1.092056
C9 H14 1.097039

Total SCF energy

Value Units
Total Energy -891.57985557 Eh
Nuclear Repulsion 718.84917135 Eh
Electronic Energy -1610.42902691 Eh
One Electron Energy -2654.89168491 Eh
Two Electron Energy 1044.46265800 Eh
Potential Energy -1780.23435668 Eh
Kinetic Energy 888.65450111 Eh
Virial Ratio 2.00329189
Dispersion correction -0.007731729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.52020 -3.39496 2.12524
y -4.36672 4.27751 -0.08921
z 0.99948 -0.26922 0.73026
μ [Debye] 5.71642

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.57985557 Eh
Final Single Point Energy -891.5875873
Nuclear Repulsion 718.84917135 Eh
Dispersion correction -0.007731729 Eh

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