GENERAL INFO

Title: glyphosate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377701
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 1.609861
P1 O4 1.488355
P1 C8 1.820966
P1 O3 1.603955
O2 H16 0.970184
O3 H17 0.967714
O5 C10 1.321479
O5 H18 0.970431
O6 C10 1.209987
N7 H13 1.010735
N7 C9 1.436786
N7 C8 1.445114
C8 H12 1.091903
C8 H11 1.093622
C9 C10 1.513344
C9 H15 1.096553
C9 H14 1.091379

Solvation input

CPCM Dielectric -0.03773331Eh

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 -891.60932499 Eh
Nuclear Repulsion 721.34361541 Eh
Electronic Energy -1612.95294040 Eh
One Electron Energy -2660.52210043 Eh
Two Electron Energy 1047.56916003 Eh
Potential Energy -1780.18611018 Eh
Kinetic Energy 888.57678519 Eh
Virial Ratio 2.00341281
Dispersion correction -0.007570495 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.99672 -2.58652 0.41020
y -4.90499 4.27916 -0.62583
z -0.59169 0.66708 0.07539
μ [Debye] 1.91162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.60932499 Eh
Final Single Point Energy -891.61689549
CPCM Dielectric -0.03773331 Eh
Nuclear Repulsion 721.34361541 Eh
Dispersion correction -0.007570495 Eh

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