GENERAL INFO

Title: glyphosate_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377699
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 1.604058
P1 O2 1.608420
P1 O4 1.485506
P1 C8 1.826771
O2 H16 0.972026
O3 H17 0.967804
O5 C10 1.320507
O5 H18 0.970002
O6 C10 1.210236
N7 H13 1.010950
N7 C9 1.435959
N7 C8 1.445153
C8 H11 1.093732
C8 H12 1.092714
C9 C10 1.513378
C9 H15 1.096405
C9 H14 1.091744

Solvation input

CPCM Dielectric -0.04423027Eh

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 -891.60900381 Eh
Nuclear Repulsion 720.26089321 Eh
Electronic Energy -1611.86989702 Eh
One Electron Energy -2658.24173205 Eh
Two Electron Energy 1046.37183503 Eh
Potential Energy -1780.17770925 Eh
Kinetic Energy 888.56870544 Eh
Virial Ratio 2.00342157
Dispersion correction -0.007565824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.09463 -2.58864 0.50599
y -6.10911 4.31959 -1.78952
z 0.31791 0.68703 1.00494
μ [Debye] 5.37295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -891.60900381 Eh
Final Single Point Energy -891.61656964
CPCM Dielectric -0.04423027 Eh
Nuclear Repulsion 720.26089321 Eh
Dispersion correction -0.007565824 Eh

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