GENERAL INFO

Title: glyphosate_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377697
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 1.605773
P1 O4 1.487620
P1 C8 1.813267
P1 O3 1.601941
O2 H16 0.972948
O3 H17 0.968027
O5 C10 1.322141
O5 H18 0.970333
O6 C10 1.208744
N7 H13 1.008581
N7 C9 1.440066
N7 C8 1.448115
C8 H12 1.091845
C8 H11 1.099771
C9 C10 1.511706
C9 H15 1.094171
C9 H14 1.097401

Solvation input

CPCM Dielectric -0.04181255Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -891.60837550 Eh
Nuclear Repulsion 721.82802919 Eh
Electronic Energy -1613.43640469 Eh
One Electron Energy -2661.94813117 Eh
Two Electron Energy 1048.51172648 Eh
Potential Energy -1780.19260951 Eh
Kinetic Energy 888.58423401 Eh
Virial Ratio 2.00340333
Dispersion correction -0.007363919 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.17468 -2.60441 0.57028
y -5.93447 4.34895 -1.58552
z -1.50228 0.95144 -0.55084
μ [Debye] 4.50588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.6083755 Eh
Final Single Point Energy -891.61573942
CPCM Dielectric -0.04181255 Eh
Nuclear Repulsion 721.82802919 Eh
Dispersion correction -0.007363919 Eh

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