GENERAL INFO

Title: Vamidothion_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389884
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 1.829301
S1 C10 1.815544
S2 C11 1.838405
S2 P3 2.079003
P3 O7 1.482234
P3 O5 1.588817
P3 O4 1.592068
O4 C15 1.433748
O5 C16 1.430208
O6 C13 1.224550
N8 C14 1.441728
N8 H25 1.010579
N8 C13 1.338401
C9 C12 1.520608
C9 H17 1.092523
C9 C13 1.520609
C10 H18 1.089254
C10 H19 1.091000
C10 C11 1.516614
C11 H20 1.089611
C11 H21 1.088169
C12 H22 1.091372
C12 H23 1.089004
C12 H24 1.089539
C14 H28 1.091463
C14 H27 1.086247
C14 H26 1.089025
C15 H30 1.089834
C15 H31 1.087003
C15 H29 1.090270
C16 H33 1.089551
C16 H34 1.087139
C16 H32 1.091201

Solvation input

CPCM Dielectric -0.03378236Eh

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 -1809.33888361 Eh
Nuclear Repulsion 1688.61967804 Eh
Electronic Energy -3497.95856166 Eh
One Electron Energy -5849.75309966 Eh
Two Electron Energy 2351.79453800 Eh
Potential Energy -3613.53723249 Eh
Kinetic Energy 1804.19834888 Eh
Virial Ratio 2.00284921
Dispersion correction -0.017312199 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.46652 -5.88721 -3.42069
y 2.60552 -3.36586 -0.76034
z 3.98557 -3.46017 0.52539
μ [Debye] 9.00646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1809.33888361 Eh
Final Single Point Energy -1809.35619581
CPCM Dielectric -0.03378236 Eh
Nuclear Repulsion 1688.61967804 Eh
Dispersion correction -0.017312199 Eh

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