GENERAL INFO

Title: Thiometon_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390577
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 1.818494
S1 P4 2.105177
S2 C8 1.805231
S2 C9 1.815059
S3 P4 1.912826
P4 O5 1.596892
P4 O6 1.604879
O5 C11 1.421452
O6 C12 1.423857
C7 H13 1.090971
C7 H14 1.091131
C7 C8 1.521015
C8 H15 1.093252
C8 H16 1.090993
C9 H17 1.091647
C9 H18 1.089996
C9 C10 1.517783
C10 H21 1.090398
C10 H20 1.089501
C10 H19 1.089828
C11 H24 1.087221
C11 H23 1.092180
C11 H22 1.090266
C12 H25 1.090919
C12 H26 1.090762
C12 H27 1.087419

Total SCF energy

Value Units
Total Energy -1924.21868224 Eh
Nuclear Repulsion 1308.46534394 Eh
Electronic Energy -3232.68402618 Eh
One Electron Energy -5256.43615464 Eh
Two Electron Energy 2023.75212846 Eh
Potential Energy -3843.89789519 Eh
Kinetic Energy 1919.67921295 Eh
Virial Ratio 2.00236470
Dispersion correction -0.012437171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.60880 -8.61064 -0.00184
y -1.32484 2.20008 0.87523
z -5.27730 4.96772 -0.30958
μ [Debye] 2.35974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21868224 Eh
Final Single Point Energy -1924.23111941
Nuclear Repulsion 1308.46534394 Eh
Dispersion correction -0.012437171 Eh

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