GENERAL INFO

Title: Thiometon_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390561
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 1.833741
S1 P4 2.074150
S2 C8 1.814473
S2 C9 1.816561
S3 P4 1.926371
P4 O5 1.599196
P4 O6 1.606449
O5 C11 1.425215
O6 C12 1.422588
C7 H14 1.089794
C7 H13 1.088013
C7 C8 1.516824
C8 H15 1.090856
C8 H16 1.090275
C9 C10 1.517794
C9 H18 1.091639
C9 H17 1.091401
C10 H21 1.089457
C10 H20 1.091487
C10 H19 1.089297
C11 H24 1.090719
C11 H23 1.090548
C11 H22 1.086998
C12 H27 1.087118
C12 H25 1.090760
C12 H26 1.091947

Total SCF energy

Value Units
Total Energy -1924.22099627 Eh
Nuclear Repulsion 1268.52106053 Eh
Electronic Energy -3192.74205680 Eh
One Electron Energy -5176.21899742 Eh
Two Electron Energy 1983.47694062 Eh
Potential Energy -3843.89451399 Eh
Kinetic Energy 1919.67351772 Eh
Virial Ratio 2.00236888
Dispersion correction -0.011848185 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.58974 -7.24647 -0.65673
y -6.29025 6.03919 -0.25105
z 3.14757 -2.87618 0.27139
μ [Debye] 1.91561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22099627 Eh
Final Single Point Energy -1924.23284446
Nuclear Repulsion 1268.52106053 Eh
Dispersion correction -0.011848185 Eh

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