GENERAL INFO

Title: Thiometon_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390235
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 2.084240
S1 C7 1.837852
S2 C9 1.817988
S2 C8 1.817067
S3 P4 1.923835
P4 O5 1.603198
P4 O6 1.596459
O5 C11 1.432599
O6 C12 1.434337
C7 H14 1.088561
C7 C8 1.515168
C7 H13 1.089559
C8 H16 1.090574
C8 H15 1.090139
C9 H17 1.091529
C9 H18 1.091378
C9 C10 1.515719
C10 H19 1.089815
C10 H20 1.089690
C10 H21 1.091885
C11 H24 1.090548
C11 H22 1.086712
C11 H23 1.090227
C12 H25 1.086560
C12 H27 1.088973
C12 H26 1.090604

Solvation input

CPCM Dielectric -0.01885261Eh

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 -1924.22652732 Eh
Nuclear Repulsion 1269.73795554 Eh
Electronic Energy -3193.96448286 Eh
One Electron Energy -5178.95811519 Eh
Two Electron Energy 1984.99363233 Eh
Potential Energy -3843.84851856 Eh
Kinetic Energy 1919.62199125 Eh
Virial Ratio 2.00239867
Dispersion correction -0.012152658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.95584 -5.20504 -1.24920
y -2.48578 3.31341 0.82764
z -4.09103 3.61353 -0.47750
μ [Debye] 3.99757

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22652732 Eh
Final Single Point Energy -1924.23867997
CPCM Dielectric -0.01885261 Eh
Nuclear Repulsion 1269.73795554 Eh
Dispersion correction -0.012152658 Eh

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