GENERAL INFO

Title: Disulfoton_CONF67_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384738
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 1.828717
S1 P4 2.079289
S2 C8 1.811733
S2 C11 1.818265
S3 P4 1.928004
P4 O5 1.602757
P4 O6 1.602132
O5 C9 1.432795
O6 C10 1.434830
C7 H16 1.090116
C7 H15 1.090151
C7 C8 1.517480
C8 H18 1.090318
C8 H17 1.090267
C9 H20 1.092887
C9 C12 1.512014
C9 H19 1.089684
C10 C13 1.512663
C10 H21 1.089256
C10 H22 1.093061
C11 H24 1.091569
C11 H23 1.091032
C11 C14 1.517932
C12 H25 1.090333
C12 H26 1.089495
C12 H27 1.089504
C13 H28 1.089636
C13 H30 1.090499
C13 H29 1.089089
C14 H31 1.089988
C14 H33 1.090005
C14 H32 1.089590

Total SCF energy

Value Units
Total Energy -2002.86590936 Eh
Nuclear Repulsion 1544.12039304 Eh
Electronic Energy -3546.98630240 Eh
One Electron Energy -5831.19281893 Eh
Two Electron Energy 2284.20651653 Eh
Potential Energy -4000.76086668 Eh
Kinetic Energy 1997.89495732 Eh
Virial Ratio 2.00248809
Dispersion correction -0.015602649 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.17834 1.93763 0.75929
y 7.76414 -7.31052 0.45362
z 6.09543 -6.06394 0.03149
μ [Debye] 2.24958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.86590936 Eh
Final Single Point Energy -2002.88151201
Nuclear Repulsion 1544.12039304 Eh
Dispersion correction -0.015602649 Eh

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