GENERAL INFO

Title: Thiometon_CONF84_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390169
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 1.821844
S1 P4 2.083935
S2 C8 1.805566
S2 C9 1.816272
S3 P4 1.927485
P4 O5 1.605422
P4 O6 1.603912
O5 C11 1.433595
O6 C12 1.428014
C7 H14 1.091043
C7 H13 1.090452
C7 C8 1.515999
C8 H15 1.092763
C8 H16 1.090536
C9 H17 1.091209
C9 H18 1.090233
C9 C10 1.515936
C10 H20 1.090659
C10 H19 1.090157
C10 H21 1.090347
C11 H22 1.089377
C11 H23 1.086664
C11 H24 1.090591
C12 H27 1.090048
C12 H25 1.087796
C12 H26 1.087599

Solvation input

CPCM Dielectric -0.01747837Eh

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 -1924.22446012 Eh
Nuclear Repulsion 1309.56594427 Eh
Electronic Energy -3233.79040439 Eh
One Electron Energy -5259.24550789 Eh
Two Electron Energy 2025.45510350 Eh
Potential Energy -3843.87207578 Eh
Kinetic Energy 1919.64761566 Eh
Virial Ratio 2.00238421
Dispersion correction -0.012714642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.62587 -8.15231 0.47356
y -8.65365 8.57251 -0.08114
z -2.63443 2.49826 -0.13618
μ [Debye] 1.26935

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22446012 Eh
Final Single Point Energy -1924.23717476
CPCM Dielectric -0.01747837 Eh
Nuclear Repulsion 1309.56594427 Eh
Dispersion correction -0.012714642 Eh

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