GENERAL INFO

Title: prothiocarb_CONF158_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397804
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 1.813742
S1 C10 1.786702
O2 C10 1.219248
N3 C6 1.456044
N3 C9 1.450205
N3 C8 1.449588
N4 C7 1.452129
N4 H25 1.008933
N4 C10 1.338688
C5 H14 1.092944
C5 C6 1.521484
C5 H13 1.092308
C5 C7 1.522879
C6 H15 1.093942
C6 H16 1.103468
C7 H17 1.090372
C7 H18 1.089063
C8 H20 1.090771
C8 H19 1.090666
C8 H21 1.100778
C9 H23 1.090520
C9 H24 1.101014
C9 H22 1.089428
C11 H27 1.090469
C11 C12 1.514742
C11 H26 1.089122
C12 H30 1.089372
C12 H28 1.088815
C12 H29 1.091144

Solvation input

CPCM Dielectric -0.02584925Eh

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 -898.70593066 Eh
Nuclear Repulsion 834.36467103 Eh
Electronic Energy -1733.07060169 Eh
One Electron Energy -2885.22334205 Eh
Two Electron Energy 1152.15274036 Eh
Potential Energy -1794.36814226 Eh
Kinetic Energy 895.66221160 Eh
Virial Ratio 2.00339829
Dispersion correction -0.010592784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.06952 -11.65112 0.41840
y 8.39297 -7.71293 0.68004
z -5.17131 6.30503 1.13372
μ [Debye] 3.52463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.70593066 Eh
Final Single Point Energy -898.71652345
CPCM Dielectric -0.02584925 Eh
Nuclear Repulsion 834.36467103 Eh
Dispersion correction -0.010592784 Eh

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