GENERAL INFO

Title: Thiometon_CONF160_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390626
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 2.076166
S1 C7 1.819032
S2 C9 1.812593
S2 C8 1.805128
S3 P4 1.924533
P4 O5 1.598766
P4 O6 1.607152
O5 C11 1.424235
O6 C12 1.421837
C7 H14 1.091318
C7 H13 1.091184
C7 C8 1.518313
C8 H15 1.092646
C8 H16 1.090909
C9 H18 1.091287
C9 C10 1.517850
C9 H17 1.092163
C10 H20 1.088991
C10 H19 1.091223
C10 H21 1.090271
C11 H24 1.087250
C11 H23 1.090922
C11 H22 1.090977
C12 H25 1.092212
C12 H26 1.087734
C12 H27 1.090995

Total SCF energy

Value Units
Total Energy -1924.21945859 Eh
Nuclear Repulsion 1278.72953183 Eh
Electronic Energy -3202.94899042 Eh
One Electron Energy -5196.89901132 Eh
Two Electron Energy 1993.95002090 Eh
Potential Energy -3843.89926430 Eh
Kinetic Energy 1919.67980571 Eh
Virial Ratio 2.00236480
Dispersion correction -0.011408321 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.51193 -12.35272 0.15921
y -0.98812 1.16336 0.17523
z -1.92965 1.48886 -0.44080
μ [Debye] 1.27180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21945859 Eh
Final Single Point Energy -1924.23086691
Nuclear Repulsion 1278.72953183 Eh
Dispersion correction -0.011408321 Eh

Report data Creative Commons License
This HTML file Creative Commons License