GENERAL INFO

Title: Thiometon_CONF154_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390275
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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 P4 2.097109
S1 C7 1.825909
S2 C9 1.815001
S2 C8 1.813018
S3 P4 1.922100
P4 O6 1.596643
P4 O5 1.605578
O5 C11 1.430778
O6 C12 1.434335
C7 H14 1.089202
C7 H13 1.090862
C7 C8 1.512200
C8 H15 1.092738
C8 H16 1.089969
C9 H17 1.091668
C9 H18 1.091041
C9 C10 1.516873
C10 H21 1.091513
C10 H19 1.090066
C10 H20 1.089968
C11 H24 1.090526
C11 H22 1.087043
C11 H23 1.092374
C12 H26 1.088966
C12 H25 1.091208
C12 H27 1.086638

Solvation input

CPCM Dielectric -0.02073870Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1924.22546910 Eh
Nuclear Repulsion 1286.72765582 Eh
Electronic Energy -3210.95312493 Eh
One Electron Energy -5212.93361059 Eh
Two Electron Energy 2001.98048566 Eh
Potential Energy -3843.85621121 Eh
Kinetic Energy 1919.63074210 Eh
Virial Ratio 2.00239355
Dispersion correction -0.012429307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.34657 -13.21143 1.13514
y -0.47571 1.20311 0.72739
z 8.53474 -7.71936 0.81538
μ [Debye] 4.00483

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2254691 Eh
Final Single Point Energy -1924.23789841
CPCM Dielectric -0.0207387 Eh
Nuclear Repulsion 1286.72765582 Eh
Dispersion correction -0.012429307 Eh

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