GENERAL INFO

Title: Vamidothion_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389895
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 1.832019
S1 C10 1.813410
S2 C11 1.836002
S2 P3 2.083275
P3 O7 1.481317
P3 O5 1.592596
P3 O4 1.585938
O4 C15 1.429212
O5 C16 1.431729
O6 C13 1.225294
N8 C13 1.339077
N8 C14 1.441734
N8 H25 1.013497
C9 C13 1.520959
C9 C12 1.518601
C9 H17 1.092033
C10 H18 1.090770
C10 H19 1.089589
C10 C11 1.516177
C11 H21 1.089968
C11 H20 1.088184
C12 H23 1.088863
C12 H22 1.090769
C12 H24 1.089402
C14 H26 1.090631
C14 H28 1.086520
C14 H27 1.091090
C15 H29 1.089632
C15 H30 1.091755
C15 H31 1.087145
C16 H34 1.090696
C16 H32 1.090965
C16 H33 1.087213

Solvation input

CPCM Dielectric -0.03530479Eh

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 -1809.33976782 Eh
Nuclear Repulsion 1678.99316122 Eh
Electronic Energy -3488.33292904 Eh
One Electron Energy -5830.20236665 Eh
Two Electron Energy 2341.86943760 Eh
Potential Energy -3613.54489306 Eh
Kinetic Energy 1804.20512523 Eh
Virial Ratio 2.00284593
Dispersion correction -0.016915625 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.38364 -6.25188 -3.86825
y 4.78017 -5.25026 -0.47008
z 2.01407 -2.20519 -0.19112
μ [Debye] 9.91655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1809.33976782 Eh
Final Single Point Energy -1809.35668345
CPCM Dielectric -0.03530479 Eh
Nuclear Repulsion 1678.99316122 Eh
Dispersion correction -0.016915625 Eh

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