GENERAL INFO

Title: prothiocarb_CONF116_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397809
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 1.813760
S1 C10 1.785082
O2 C10 1.219236
N3 C9 1.447850
N3 C8 1.448044
N3 C6 1.454614
N4 C7 1.453235
N4 H25 1.009039
N4 C10 1.339430
C5 C6 1.528556
C5 H14 1.093008
C5 C7 1.523197
C5 H13 1.092899
C6 H16 1.093512
C6 H15 1.094516
C7 H18 1.089102
C7 H17 1.090322
C8 H21 1.098521
C8 H20 1.091297
C8 H19 1.090760
C9 H23 1.090614
C9 H22 1.091133
C9 H24 1.098556
C11 C12 1.513856
C11 H27 1.090206
C11 H26 1.088843
C12 H28 1.089099
C12 H29 1.088639
C12 H30 1.090660

Solvation input

CPCM Dielectric -0.02582551Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -898.70466865 Eh
Nuclear Repulsion 841.30563369 Eh
Electronic Energy -1740.01030234 Eh
One Electron Energy -2899.10188945 Eh
Two Electron Energy 1159.09158711 Eh
Potential Energy -1794.37962048 Eh
Kinetic Energy 895.67495183 Eh
Virial Ratio 2.00338261
Dispersion correction -0.011144443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.53834 -12.05089 0.48745
y 8.38217 -8.34872 0.03344
z -5.91377 6.60825 0.69449
μ [Debye] 2.15835

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.70466865 Eh
Final Single Point Energy -898.71581309
CPCM Dielectric -0.02582551 Eh
Nuclear Repulsion 841.30563369 Eh
Dispersion correction -0.011144443 Eh

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