GENERAL INFO

Title: Thiometon_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390223
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 C7 1.831295
S1 P4 2.096102
S2 C9 1.817585
S2 C8 1.817334
S3 P4 1.922493
P4 O5 1.605916
P4 O6 1.595611
O5 C11 1.429387
O6 C12 1.433706
C7 C8 1.515665
C7 H13 1.090108
C7 H14 1.088212
C8 H16 1.090545
C8 H15 1.090439
C9 H17 1.091988
C9 H18 1.091135
C9 C10 1.516086
C10 H20 1.091696
C10 H19 1.089724
C10 H21 1.089544
C11 H23 1.091255
C11 H22 1.087055
C11 H24 1.090754
C12 H26 1.086607
C12 H27 1.091466
C12 H25 1.089202

Solvation input

CPCM Dielectric -0.01931788Eh

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 -1924.22597937 Eh
Nuclear Repulsion 1267.05657247 Eh
Electronic Energy -3191.28255184 Eh
One Electron Energy -5173.44835563 Eh
Two Electron Energy 1982.16580379 Eh
Potential Energy -3843.84870796 Eh
Kinetic Energy 1919.62272858 Eh
Virial Ratio 2.00239800
Dispersion correction -0.012098287 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.42343 -8.14255 -0.71912
y 0.10534 1.11170 1.21705
z 1.56407 -1.17151 0.39255
μ [Debye] 3.72912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22597937 Eh
Final Single Point Energy -1924.23807766
CPCM Dielectric -0.01931788 Eh
Nuclear Repulsion 1267.05657247 Eh
Dispersion correction -0.012098287 Eh

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