GENERAL INFO

Title: Thiometon_CONF150_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390630
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 2.072574
S1 C7 1.827079
S2 C8 1.811167
S2 C9 1.817242
S3 P4 1.925450
P4 O5 1.607053
P4 O6 1.599701
O5 C11 1.421330
O6 C12 1.424823
C7 H14 1.091069
C7 C8 1.516719
C7 H13 1.089968
C8 H15 1.092361
C8 H16 1.088655
C9 H18 1.089752
C9 C10 1.516769
C9 H17 1.091586
C10 H21 1.091734
C10 H19 1.090008
C10 H20 1.089119
C11 H22 1.091092
C11 H23 1.087336
C11 H24 1.091996
C12 H25 1.087199
C12 H27 1.090655
C12 H26 1.090788

Total SCF energy

Value Units
Total Energy -1924.21907553 Eh
Nuclear Repulsion 1295.98212022 Eh
Electronic Energy -3220.20119575 Eh
One Electron Energy -5231.21503672 Eh
Two Electron Energy 2011.01384097 Eh
Potential Energy -3843.90170118 Eh
Kinetic Energy 1919.68262566 Eh
Virial Ratio 2.00236312
Dispersion correction -0.012490442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.66392 -6.29170 -0.62778
y -6.59779 6.41267 -0.18512
z 3.48082 -3.25289 0.22793
μ [Debye] 1.76162

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21907553 Eh
Final Single Point Energy -1924.23156597
Nuclear Repulsion 1295.98212022 Eh
Dispersion correction -0.012490442 Eh

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