GENERAL INFO

Title: Thiometon_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390592
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 2.096111
S1 C7 1.832252
S2 C9 1.823396
S2 C8 1.811543
S3 P4 1.914964
P4 O6 1.596223
P4 O5 1.607778
O5 C11 1.423440
O6 C12 1.423364
C7 H14 1.088606
C7 C8 1.515507
C7 H13 1.089443
C8 H16 1.091178
C8 H15 1.090406
C9 H17 1.090679
C9 H18 1.091377
C9 C10 1.518232
C10 H21 1.091303
C10 H20 1.089292
C10 H19 1.089158
C11 H22 1.090684
C11 H24 1.092022
C11 H23 1.087031
C12 H26 1.087076
C12 H25 1.089965
C12 H27 1.092106

Total SCF energy

Value Units
Total Energy -1924.22010360 Eh
Nuclear Repulsion 1265.26046411 Eh
Electronic Energy -3189.48056770 Eh
One Electron Energy -5169.59430205 Eh
Two Electron Energy 1980.11373435 Eh
Potential Energy -3843.88223315 Eh
Kinetic Energy 1919.66212955 Eh
Virial Ratio 2.00237436
Dispersion correction -0.011656141 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.55021 -6.50543 -0.95522
y -1.42534 1.96802 0.54267
z -3.70223 3.46006 -0.24217
μ [Debye] 2.85947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2201036 Eh
Final Single Point Energy -1924.23175974
Nuclear Repulsion 1265.26046411 Eh
Dispersion correction -0.011656141 Eh

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