GENERAL INFO

Title: prothiocarb_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397834
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H18N2OS
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 C11 1.811357
S1 C10 1.798975
O2 C10 1.207125
N3 C8 1.445929
N3 C9 1.448646
N3 C6 1.456467
N4 H25 1.014156
N4 C7 1.444912
N4 C10 1.345287
C5 C6 1.525611
C5 H14 1.093434
C5 H13 1.092671
C5 C7 1.525830
C6 H16 1.094319
C6 H15 1.103563
C7 H18 1.088580
C7 H17 1.095157
C8 H19 1.090587
C8 H20 1.090426
C8 H21 1.100895
C9 H23 1.090054
C9 H22 1.100692
C9 H24 1.089213
C11 C12 1.516434
C11 H27 1.090968
C11 H26 1.089239
C12 H30 1.089429
C12 H29 1.091479
C12 H28 1.088021

Total SCF energy

Value Units
Total Energy -898.69419163 Eh
Nuclear Repulsion 865.03528326 Eh
Electronic Energy -1763.72947488 Eh
One Electron Energy -2946.46585101 Eh
Two Electron Energy 1182.73637612 Eh
Potential Energy -1794.39043230 Eh
Kinetic Energy 895.69624067 Eh
Virial Ratio 2.00334706
Dispersion correction -0.011987966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.51489 -9.33090 1.18399
y 3.99128 -3.40568 0.58559
z -6.56431 6.34026 -0.22405
μ [Debye] 3.40539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.69419163 Eh
Final Single Point Energy -898.70617959
Nuclear Repulsion 865.03528326 Eh
Dispersion correction -0.011987966 Eh

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