GENERAL INFO

Title: glyphosate_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377693
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 1.612268
P1 O2 1.602276
P1 O4 1.488806
P1 C8 1.823179
O2 H16 0.980975
O3 H17 0.969050
O5 C10 1.320147
O5 H18 0.970773
O6 C10 1.214206
N7 C9 1.436444
N7 H13 1.011177
N7 C8 1.444062
C8 H11 1.091925
C8 H12 1.092641
C9 C10 1.510810
C9 H15 1.091413
C9 H14 1.095334

Solvation input

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

Total SCF energy

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

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.61481697 Eh
Final Single Point Energy -891.622548
CPCM Dielectric -0.05308754 Eh
Nuclear Repulsion 719.32699964 Eh
Dispersion correction -0.007731023 Eh

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