GENERAL INFO

Title: glyphosate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376007
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 1.603049
P1 O2 1.608966
P1 O4 1.488676
P1 C8 1.824743
O2 H16 0.972090
O3 H17 0.967879
O5 C10 1.322400
O5 H18 0.970525
O6 C10 1.211829
N7 H13 1.011907
N7 C9 1.439422
N7 C8 1.447167
C8 H11 1.092568
C8 H12 1.091969
C9 C10 1.510912
C9 H15 1.095456
C9 H14 1.090957

Solvation input

CPCM Dielectric -0.05527794Eh

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 -891.61328575 Eh
Nuclear Repulsion 720.48429975 Eh
Electronic Energy -1612.09758550 Eh
One Electron Energy -2658.68175197 Eh
Two Electron Energy 1046.58416647 Eh
Potential Energy -1780.17277280 Eh
Kinetic Energy 888.55948705 Eh
Virial Ratio 2.00343680
Dispersion correction -0.007562021 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.06548 -2.55770 0.50778
y -6.16596 4.17962 -1.98634
z 0.28419 0.74548 1.02967
μ [Debye] 5.83153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.61328575 Eh
Final Single Point Energy -891.62084777
CPCM Dielectric -0.05527794 Eh
Nuclear Repulsion 720.48429975 Eh
Dispersion correction -0.007562021 Eh

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