GENERAL INFO

Title: prothiocarb_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397806
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 1.814127
S1 C10 1.785620
O2 C10 1.219308
N3 C9 1.448383
N3 C8 1.448358
N3 C6 1.454681
N4 C7 1.452759
N4 H25 1.009040
N4 C10 1.339029
C5 C6 1.529040
C5 H14 1.093040
C5 C7 1.523166
C5 H13 1.093160
C6 H16 1.093567
C6 H15 1.094775
C7 H18 1.089320
C7 H17 1.090209
C8 H19 1.098550
C8 H21 1.091455
C8 H20 1.091142
C9 H23 1.091015
C9 H22 1.091509
C9 H24 1.098731
C11 C12 1.514897
C11 H27 1.090114
C11 H26 1.089578
C12 H29 1.089396
C12 H30 1.089031
C12 H28 1.091219

Solvation input

CPCM Dielectric -0.02584200Eh

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 -898.70466403 Eh
Nuclear Repulsion 840.24671001 Eh
Electronic Energy -1738.95137404 Eh
One Electron Energy -2896.98814316 Eh
Two Electron Energy 1158.03676912 Eh
Potential Energy -1794.36808295 Eh
Kinetic Energy 895.66341892 Eh
Virial Ratio 2.00339552
Dispersion correction -0.011107023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.43504 -11.92701 0.50803
y 8.24455 -8.27171 -0.02716
z -5.79202 6.47829 0.68628
μ [Debye] 2.17142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.70466403 Eh
Final Single Point Energy -898.71577105
CPCM Dielectric -0.025842 Eh
Nuclear Repulsion 840.24671001 Eh
Dispersion correction -0.011107023 Eh

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