GENERAL INFO

Title: prothiocarb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397832
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 1.813106
S1 C10 1.794692
O2 C10 1.217410
N3 C6 1.460241
N3 C9 1.448600
N3 C8 1.450224
N4 H25 1.019616
N4 C7 1.450270
N4 C10 1.333225
C5 H13 1.092827
C5 H14 1.092905
C5 C6 1.525018
C5 C7 1.523333
C6 H15 1.093771
C6 H16 1.102193
C7 H18 1.094771
C7 H17 1.089070
C8 H20 1.090917
C8 H21 1.100393
C8 H19 1.089850
C9 H23 1.091047
C9 H24 1.100532
C9 H22 1.091101
C11 C12 1.515074
C11 H26 1.091172
C11 H27 1.089487
C12 H30 1.089850
C12 H28 1.091807
C12 H29 1.089240

Solvation input

CPCM Dielectric -0.01773442Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -898.71010904 Eh
Nuclear Repulsion 860.07801875 Eh
Electronic Energy -1758.78812779 Eh
One Electron Energy -2936.85186284 Eh
Two Electron Energy 1178.06373505 Eh
Potential Energy -1794.37319412 Eh
Kinetic Energy 895.66308508 Eh
Virial Ratio 2.00340198
Dispersion correction -0.011709699 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.84951 -9.18364 1.66587
y 3.66622 -2.78888 0.87734
z 5.82639 -5.53251 0.29387
μ [Debye] 4.84358

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.71010904 Eh
Final Single Point Energy -898.72181874
CPCM Dielectric -0.01773442 Eh
Nuclear Repulsion 860.07801875 Eh
Dispersion correction -0.011709699 Eh

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