GENERAL INFO

Title: Thiometon_CONF152_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390629
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 2.074393
S1 C7 1.827149
S2 C8 1.809758
S2 C9 1.818897
S3 P4 1.925170
P4 O5 1.607170
P4 O6 1.598656
O5 C11 1.420201
O6 C12 1.425943
C7 H14 1.090883
C7 C8 1.515168
C7 H13 1.089907
C8 H15 1.092890
C8 H16 1.088483
C9 H17 1.091752
C9 H18 1.089284
C9 C10 1.517078
C10 H20 1.089804
C10 H21 1.092067
C10 H19 1.090635
C11 H24 1.092265
C11 H22 1.091338
C11 H23 1.087598
C12 H27 1.086906
C12 H26 1.090937
C12 H25 1.090766

Total SCF energy

Value Units
Total Energy -1924.21878137 Eh
Nuclear Repulsion 1300.75073811 Eh
Electronic Energy -3224.96951948 Eh
One Electron Energy -5240.63970432 Eh
Two Electron Energy 2015.67018484 Eh
Potential Energy -3843.90295324 Eh
Kinetic Energy 1919.68417187 Eh
Virial Ratio 2.00236216
Dispersion correction -0.013154465 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.86667 -5.47314 -0.60647
y -5.58870 5.44569 -0.14301
z 5.69850 -5.27096 0.42755
μ [Debye] 1.92079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.21878137 Eh
Final Single Point Energy -1924.23193584
Nuclear Repulsion 1300.75073811 Eh
Dispersion correction -0.013154465 Eh

Report data Creative Commons License
This HTML file Creative Commons License