GENERAL INFO

Title: Dimethoate_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385029
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 P3 2.094067
S1 C8 1.817279
S2 P3 1.920059
P3 O4 1.600747
P3 O5 1.594656
O4 C10 1.433389
O5 C11 1.435556
O6 C9 1.226634
N7 H15 1.007715
N7 C12 1.444623
N7 C9 1.332944
C8 C9 1.515998
C8 H13 1.091903
C8 H14 1.089851
C10 H18 1.089650
C10 H17 1.090563
C10 H16 1.086409
C11 H19 1.086286
C11 H20 1.089883
C11 H21 1.088597
C12 H23 1.089020
C12 H22 1.085758
C12 H24 1.091135

Solvation input

CPCM Dielectric -0.03384463Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1616.12404154 Eh
Nuclear Repulsion 1176.02910611 Eh
Electronic Energy -2792.15314764 Eh
One Electron Energy -4566.49073451 Eh
Two Electron Energy 1774.33758687 Eh
Potential Energy -3228.09520896 Eh
Kinetic Energy 1611.97116742 Eh
Virial Ratio 2.00257627
Dispersion correction -0.011102330 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.97513 -5.29222 -0.31708
y -0.76178 1.08038 0.31860
z 3.35344 -3.92044 -0.56700
μ [Debye] 1.83914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1616.12404154 Eh
Final Single Point Energy -1616.13514387
CPCM Dielectric -0.03384463 Eh
Nuclear Repulsion 1176.02910611 Eh
Dispersion correction -0.011102330 Eh

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