GENERAL INFO

Title: glyphosate_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377696
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 1.610196
P1 O4 1.491052
P1 C8 1.819263
P1 O3 1.602859
O2 H16 0.970264
O3 H17 0.968015
O5 C10 1.323748
O5 H18 0.970178
O6 C10 1.211305
N7 H13 1.011755
N7 C9 1.440393
N7 C8 1.447598
C8 H12 1.091148
C8 H11 1.092547
C9 C10 1.510662
C9 H15 1.095597
C9 H14 1.090575

Solvation input

CPCM Dielectric -0.04616146Eh

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 -891.61282019 Eh
Nuclear Repulsion 721.03803513 Eh
Electronic Energy -1612.65085532 Eh
One Electron Energy -2659.91678988 Eh
Two Electron Energy 1047.26593456 Eh
Potential Energy -1780.17833467 Eh
Kinetic Energy 888.56551448 Eh
Virial Ratio 2.00342947
Dispersion correction -0.007566159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.98650 -2.58596 0.40053
y -4.89542 4.19412 -0.70131
z -0.62063 0.68909 0.06846
μ [Debye] 2.06018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.61282019 Eh
Final Single Point Energy -891.62038635
CPCM Dielectric -0.04616146 Eh
Nuclear Repulsion 721.03803513 Eh
Dispersion correction -0.007566159 Eh

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