GENERAL INFO

Title: Thiometon_CONF93_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390159
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 1.822518
S1 P4 2.084029
S2 C8 1.805336
S2 C9 1.815868
S3 P4 1.925328
P4 O5 1.610603
P4 O6 1.602378
O5 C11 1.434804
O6 C12 1.430900
C7 H14 1.090961
C7 H13 1.089804
C7 C8 1.515294
C8 H15 1.092703
C8 H16 1.090664
C9 H17 1.090639
C9 C10 1.515496
C9 H18 1.090899
C10 H21 1.090403
C10 H20 1.090091
C10 H19 1.091902
C11 H23 1.087066
C11 H22 1.090591
C11 H24 1.090585
C12 H26 1.087348
C12 H27 1.089240
C12 H25 1.090116

Solvation input

CPCM Dielectric -0.02139807Eh

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 -1924.22611833 Eh
Nuclear Repulsion 1308.02448788 Eh
Electronic Energy -3232.25060621 Eh
One Electron Energy -5256.20517581 Eh
Two Electron Energy 2023.95456961 Eh
Potential Energy -3843.86455361 Eh
Kinetic Energy 1919.63843528 Eh
Virial Ratio 2.00238987
Dispersion correction -0.012619232 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.66304 -8.79960 -0.13657
y -4.02268 4.63179 0.60912
z -5.63101 4.77038 -0.86063
μ [Debye] 2.70239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22611833 Eh
Final Single Point Energy -1924.23873756
CPCM Dielectric -0.02139807 Eh
Nuclear Repulsion 1308.02448788 Eh
Dispersion correction -0.012619232 Eh

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