GENERAL INFO

Title: Dimethoate_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385034
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO3PS2
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
S1 C8 1.820966
S1 P3 2.073351
S2 P3 1.921298
P3 O4 1.605279
P3 O5 1.597969
O4 C10 1.431995
O5 C11 1.434119
O6 C9 1.221950
N7 C9 1.335741
N7 H15 1.007050
N7 C12 1.444018
C8 C9 1.517346
C8 H14 1.088562
C8 H13 1.092899
C10 H16 1.091215
C10 H18 1.087220
C10 H17 1.090003
C11 H19 1.086954
C11 H20 1.089817
C11 H21 1.090956
C12 H23 1.087085
C12 H22 1.092362
C12 H24 1.089829

Solvation input

CPCM Dielectric -0.03266538Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1616.12893916 Eh
Nuclear Repulsion 1171.87247240 Eh
Electronic Energy -2788.00141155 Eh
One Electron Energy -4557.88635967 Eh
Two Electron Energy 1769.88494812 Eh
Potential Energy -3228.08631457 Eh
Kinetic Energy 1611.95737541 Eh
Virial Ratio 2.00258789
Dispersion correction -0.011283715 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.45009 -8.99719 2.45290
y -3.20765 4.36994 1.16229
z 12.17597 -10.02388 2.15209
μ [Debye] 8.80472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12893916 Eh
Final Single Point Energy -1616.14022287
CPCM Dielectric -0.03266538 Eh
Nuclear Repulsion 1171.8724724 Eh
Dispersion correction -0.011283715 Eh

Report data Creative Commons License
This HTML file Creative Commons License