GENERAL INFO

Title: Vamidothion_CONF228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389873
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H18NO4PS2
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 C9 1.829786
S1 C10 1.812277
S2 C11 1.840018
S2 P3 2.068225
P3 O7 1.484934
P3 O5 1.589930
P3 O4 1.596564
O4 C15 1.437035
O5 C16 1.434931
O6 C13 1.230131
N8 C13 1.335347
N8 H25 1.012121
N8 C14 1.443319
C9 C13 1.518685
C9 H17 1.092040
C9 C12 1.518761
C10 H18 1.090590
C10 C11 1.516305
C10 H19 1.089054
C11 H20 1.089375
C11 H21 1.088984
C12 H22 1.090653
C12 H23 1.088902
C12 H24 1.089675
C14 H28 1.090347
C14 H27 1.085628
C14 H26 1.088943
C15 H30 1.090065
C15 H29 1.089262
C15 H31 1.086336
C16 H34 1.089584
C16 H32 1.086573
C16 H33 1.090294

Solvation input

CPCM Dielectric -0.04653935Eh

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 -1809.33364110 Eh
Nuclear Repulsion 1667.03024632 Eh
Electronic Energy -3476.36388742 Eh
One Electron Energy -5806.60082249 Eh
Two Electron Energy 2330.23693507 Eh
Potential Energy -3613.53363833 Eh
Kinetic Energy 1804.19999723 Eh
Virial Ratio 2.00284539
Dispersion correction -0.016258734 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.11524 -5.56322 -4.44798
y -0.11870 -1.07423 -1.19293
z 8.64507 -7.83494 0.81013
μ [Debye] 11.88516

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1809.3336411 Eh
Final Single Point Energy -1809.34989983
CPCM Dielectric -0.04653935 Eh
Nuclear Repulsion 1667.03024632 Eh
Dispersion correction -0.016258734 Eh

Report data Creative Commons License
This HTML file Creative Commons License