GENERAL INFO

Title: Thiometon_CONF133_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390289
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 2.081536
S1 C7 1.821015
S2 C9 1.815449
S2 C8 1.807652
S3 P4 1.928212
P4 O5 1.599829
P4 O6 1.608009
O5 C11 1.435320
O6 C12 1.427005
C7 H13 1.090466
C7 C8 1.514496
C7 H14 1.090746
C8 H15 1.091395
C8 H16 1.092126
C9 C10 1.514895
C9 H17 1.091282
C9 H18 1.091224
C10 H19 1.091275
C10 H20 1.090301
C10 H21 1.089777
C11 H23 1.086532
C11 H22 1.089207
C11 H24 1.090590
C12 H25 1.087035
C12 H27 1.092022
C12 H26 1.090394

Solvation input

CPCM Dielectric -0.01983391Eh

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 -1924.22653555 Eh
Nuclear Repulsion 1275.35228453 Eh
Electronic Energy -3199.57882008 Eh
One Electron Energy -5190.31223285 Eh
Two Electron Energy 1990.73341277 Eh
Potential Energy -3843.85574194 Eh
Kinetic Energy 1919.62920639 Eh
Virial Ratio 2.00239490
Dispersion correction -0.012038128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.11795 -12.43492 0.68304
y -1.07849 1.31649 0.23799
z -4.73139 4.58239 -0.14900
μ [Debye] 1.87712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22653555 Eh
Final Single Point Energy -1924.23857368
CPCM Dielectric -0.01983391 Eh
Nuclear Repulsion 1275.35228453 Eh
Dispersion correction -0.012038128 Eh

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