GENERAL INFO

Title: Thiometon_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390237
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 2.084586
S1 C7 1.836996
S2 C9 1.818158
S2 C8 1.818590
S3 P4 1.923707
P4 O5 1.602829
P4 O6 1.596354
O5 C11 1.431664
O6 C12 1.433879
C7 H14 1.088836
C7 C8 1.515813
C7 H13 1.089853
C8 H16 1.090625
C8 H15 1.090134
C9 H17 1.091605
C9 H18 1.091090
C9 C10 1.515526
C10 H21 1.089483
C10 H19 1.089362
C10 H20 1.091432
C11 H22 1.090606
C11 H23 1.086774
C11 H24 1.090402
C12 H25 1.086526
C12 H27 1.088826
C12 H26 1.090587

Solvation input

CPCM Dielectric -0.01896749Eh

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 -1924.22679499 Eh
Nuclear Repulsion 1265.86089488 Eh
Electronic Energy -3190.08768986 Eh
One Electron Energy -5171.19639465 Eh
Two Electron Energy 1981.10870479 Eh
Potential Energy -3843.84722599 Eh
Kinetic Energy 1919.62043100 Eh
Virial Ratio 2.00239962
Dispersion correction -0.011990147 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.55152 -5.69889 -1.14737
y -2.15160 3.03825 0.88665
z -3.74107 3.32181 -0.41926
μ [Debye] 3.83668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22679499 Eh
Final Single Point Energy -1924.23878514
CPCM Dielectric -0.01896749 Eh
Nuclear Repulsion 1265.86089488 Eh
Dispersion correction -0.011990147 Eh

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