GENERAL INFO

Title: prothiocarb_CONF1279_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465024
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C8H19N2OS
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 1

Bond distances

Atom1 Atom2 Distance
S1 C10 1.786217
S1 C11 1.814660
O2 C10 1.220470
N3 C9 1.449578
N3 C6 1.452591
N3 H31 1.012308
N4 C10 1.338135
N4 H25 1.010007
N4 C7 1.452356
C5 C7 1.523084
C5 H14 1.093101
C5 C6 1.528327
C5 H13 1.094191
C6 H16 1.093716
C6 H15 1.092998
C7 H17 1.088582
C7 H18 1.090349
C8 H21 1.082422
C8 H20 1.082751
C8 H19 1.082317
C9 H24 1.096446
C9 H22 1.089938
C9 H23 1.091412
C11 H26 1.090583
C11 H27 1.089008
C11 C12 1.515046
C12 H30 1.089276
C12 H28 1.091235
C12 H29 1.089078

Solvation input

CPCM Dielectric -0.16206054Eh

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 -899.01092747 Eh
Nuclear Repulsion 775.22406033 Eh
Electronic Energy -1674.23498779 Eh
One Electron Energy -2763.36688700 Eh
Two Electron Energy 1089.13189921 Eh
Potential Energy -1794.89592799 Eh
Kinetic Energy 895.88500053 Eh
Virial Ratio 2.00348921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 35.35747 15.66541 51.02288
y 53.33533 12.89702 66.23234
z 79.49776 4.07012 83.56789
μ [Debye] 300.46643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -899.01092747 Eh
Dispersion correction -0.01080514 Eh
Final Single Point Energy -899.0217326 Eh
CPCM Dielectric -0.16206054 Eh
Nuclear Repulsion 775.22406033 Eh

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