GENERAL INFO

Title: prothiocarb_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397785
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 C10 1.787488
S1 C11 1.814138
O2 C10 1.219519
N3 C8 1.450031
N3 C6 1.456880
N3 C9 1.449814
N4 C7 1.451886
N4 H25 1.009847
N4 C10 1.338282
C5 H13 1.093088
C5 H14 1.092924
C5 C6 1.521311
C5 C7 1.522578
C6 H16 1.093446
C6 H15 1.103805
C7 H17 1.089876
C7 H18 1.088850
C8 H19 1.090590
C8 H21 1.101112
C8 H20 1.089391
C9 H23 1.100835
C9 H22 1.090666
C9 H24 1.090843
C11 H26 1.089339
C11 H27 1.090588
C11 C12 1.514868
C12 H30 1.088880
C12 H28 1.091245
C12 H29 1.089362

Solvation input

CPCM Dielectric -0.02566540Eh

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 -898.70611280 Eh
Nuclear Repulsion 848.25117801 Eh
Electronic Energy -1746.95729081 Eh
One Electron Energy -2913.20364401 Eh
Two Electron Energy 1166.24635320 Eh
Potential Energy -1794.36501148 Eh
Kinetic Energy 895.65889868 Eh
Virial Ratio 2.00340220
Dispersion correction -0.011205432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.74693 -11.48907 0.25787
y 10.35437 -10.25104 0.10334
z -2.57956 3.98057 1.40101
μ [Debye] 3.63042

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.7061128 Eh
Final Single Point Energy -898.71731823
CPCM Dielectric -0.0256654 Eh
Nuclear Repulsion 848.25117801 Eh
Dispersion correction -0.011205432 Eh

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