GENERAL INFO

Title: Vamidothion_CONF226_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389890
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 1.833201
S1 C10 1.813711
S2 C11 1.839000
S2 P3 2.069518
P3 O5 1.591179
P3 O7 1.481925
P3 O4 1.598986
O4 C15 1.436402
O5 C16 1.432161
O6 C13 1.225390
N8 C13 1.336849
N8 C14 1.441950
N8 H25 1.012804
C9 C13 1.519925
C9 H17 1.092433
C9 C12 1.518020
C10 H18 1.090758
C10 C11 1.516627
C10 H19 1.089016
C11 H20 1.089515
C11 H21 1.089475
C12 H22 1.090977
C12 H23 1.089135
C12 H24 1.089658
C14 H26 1.092370
C14 H28 1.088388
C14 H27 1.087717
C15 H31 1.089648
C15 H30 1.087064
C15 H29 1.090746
C16 H34 1.090206
C16 H32 1.087340
C16 H33 1.090822

Solvation input

CPCM Dielectric -0.03717838Eh

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 -1809.33929584 Eh
Nuclear Repulsion 1671.40269371 Eh
Electronic Energy -3480.74198955 Eh
One Electron Energy -5815.24638807 Eh
Two Electron Energy 2334.50439852 Eh
Potential Energy -3613.54054889 Eh
Kinetic Energy 1804.20125305 Eh
Virial Ratio 2.00284782
Dispersion correction -0.016440861 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.15074 -5.41652 -4.26578
y -0.14403 -0.99575 -1.13978
z 8.59840 -7.92663 0.67177
μ [Debye] 11.35227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1809.33929584 Eh
Final Single Point Energy -1809.3557367
CPCM Dielectric -0.03717838 Eh
Nuclear Repulsion 1671.40269371 Eh
Dispersion correction -0.016440861 Eh

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