GENERAL INFO

Title: Thiometon_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390172
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 2.089761
S1 C7 1.820753
S2 C8 1.804909
S2 C9 1.817409
S3 P4 1.925730
P4 O5 1.595696
P4 O6 1.608636
O5 C11 1.431831
O6 C12 1.428848
C7 H13 1.091175
C7 C8 1.516361
C7 H14 1.090546
C8 H15 1.090511
C8 H16 1.092563
C9 H18 1.090825
C9 C10 1.516368
C9 H17 1.089890
C10 H21 1.090718
C10 H19 1.089647
C10 H20 1.090348
C11 H24 1.086874
C11 H22 1.089983
C11 H23 1.089118
C12 H27 1.090179
C12 H26 1.090735
C12 H25 1.086948

Solvation input

CPCM Dielectric -0.01901778Eh

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 -1924.22615976 Eh
Nuclear Repulsion 1324.16560850 Eh
Electronic Energy -3248.39176827 Eh
One Electron Energy -5288.48329377 Eh
Two Electron Energy 2040.09152550 Eh
Potential Energy -3843.86976705 Eh
Kinetic Energy 1919.64360728 Eh
Virial Ratio 2.00238719
Dispersion correction -0.012971099 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.43277 -7.46643 -0.03366
y 0.68409 0.90322 1.58731
z 1.16429 -1.78087 -0.61658
μ [Debye] 4.32917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22615976 Eh
Final Single Point Energy -1924.23913086
CPCM Dielectric -0.01901778 Eh
Nuclear Repulsion 1324.1656085 Eh
Dispersion correction -0.012971099 Eh

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