GENERAL INFO

Title: Thiometon_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390563
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 2.095474
S1 C7 1.821496
S2 C8 1.812624
S2 C9 1.814929
S3 P4 1.913452
P4 O5 1.607402
P4 O6 1.595548
O5 C11 1.421939
O6 C12 1.426213
C7 H13 1.090481
C7 C8 1.515281
C7 H14 1.090880
C8 H16 1.093157
C8 H15 1.090482
C9 H18 1.092001
C9 C10 1.518621
C9 H17 1.090930
C10 H19 1.091293
C10 H20 1.089480
C10 H21 1.089126
C11 H24 1.091684
C11 H22 1.090630
C11 H23 1.087208
C12 H25 1.087338
C12 H27 1.090251
C12 H26 1.090399

Total SCF energy

Value Units
Total Energy -1924.22001324 Eh
Nuclear Repulsion 1302.60073918 Eh
Electronic Energy -3226.82075242 Eh
One Electron Energy -5244.52095442 Eh
Two Electron Energy 2017.70020201 Eh
Potential Energy -3843.89583225 Eh
Kinetic Energy 1919.67581901 Eh
Virial Ratio 2.00236717
Dispersion correction -0.012677648 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.46081 -8.33610 0.12471
y -6.11835 6.21395 0.09560
z -6.65911 5.99668 -0.66243
μ [Debye] 1.73050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22001324 Eh
Final Single Point Energy -1924.23269088
Nuclear Repulsion 1302.60073918 Eh
Dispersion correction -0.012677648 Eh

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