GENERAL INFO

Title: Thiometon_CONF69_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390184
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 2.074819
S1 C7 1.836370
S2 C9 1.818488
S2 C8 1.817574
S3 P4 1.929725
P4 O5 1.604109
P4 O6 1.599169
O5 C11 1.430836
O6 C12 1.433990
C7 H14 1.088817
C7 C8 1.515113
C7 H13 1.089683
C8 H16 1.090360
C8 H15 1.089958
C9 H17 1.091432
C9 H18 1.091315
C9 C10 1.515634
C10 H20 1.089759
C10 H21 1.089512
C10 H19 1.091766
C11 H24 1.090128
C11 H23 1.090751
C11 H22 1.086967
C12 H27 1.089718
C12 H25 1.086622
C12 H26 1.089766

Solvation input

CPCM Dielectric -0.01715115Eh

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 -1924.22638243 Eh
Nuclear Repulsion 1267.20149892 Eh
Electronic Energy -3191.42788135 Eh
One Electron Energy -5173.93070465 Eh
Two Electron Energy 1982.50282330 Eh
Potential Energy -3843.85567990 Eh
Kinetic Energy 1919.62929747 Eh
Virial Ratio 2.00239478
Dispersion correction -0.011916339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.95227 -5.83976 -0.88749
y -7.77097 7.43273 -0.33824
z -2.20509 2.25257 0.04748
μ [Debye] 2.41712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22638243 Eh
Final Single Point Energy -1924.23829877
CPCM Dielectric -0.01715115 Eh
Nuclear Repulsion 1267.20149892 Eh
Dispersion correction -0.011916339 Eh

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