GENERAL INFO

Title: Disulfoton_CONF803_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384730
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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 1.829431
S1 P4 2.080473
S2 C8 1.813444
S2 C11 1.815838
S3 P4 1.928668
P4 O5 1.594502
P4 O6 1.605087
O5 C9 1.438882
O6 C10 1.431141
C7 C8 1.516875
C7 H15 1.087693
C7 H16 1.090021
C8 H18 1.091153
C8 H17 1.090963
C9 H20 1.092893
C9 H19 1.090194
C9 C12 1.509472
C10 H21 1.090363
C10 C13 1.510841
C10 H22 1.094474
C11 H23 1.091612
C11 H24 1.091652
C11 C14 1.517514
C12 H27 1.089570
C12 H25 1.090466
C12 H26 1.089258
C13 H30 1.089694
C13 H29 1.089000
C13 H28 1.090442
C14 H31 1.089185
C14 H33 1.089242
C14 H32 1.091559

Total SCF energy

Value Units
Total Energy -2002.86427542 Eh
Nuclear Repulsion 1536.32532347 Eh
Electronic Energy -3539.18959889 Eh
One Electron Energy -5815.58221172 Eh
Two Electron Energy 2276.39261283 Eh
Potential Energy -4000.77160166 Eh
Kinetic Energy 1997.90732624 Eh
Virial Ratio 2.00248107
Dispersion correction -0.015549821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.20265 0.84198 0.63933
y 6.99355 -6.52941 0.46414
z 9.86017 -9.78137 0.07880
μ [Debye] 2.01809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.86427542 Eh
Final Single Point Energy -2002.87982524
Nuclear Repulsion 1536.32532347 Eh
Dispersion correction -0.015549821 Eh

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