GENERAL INFO

Title: prothiocarb_CONF40_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397799
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 1.813340
S1 C10 1.786293
O2 C10 1.219347
N3 C9 1.448718
N3 C8 1.448561
N3 C6 1.454287
N4 C7 1.452190
N4 H25 1.008599
N4 C10 1.338399
C5 C7 1.523609
C5 H14 1.092723
C5 C6 1.520669
C5 H13 1.092191
C6 H16 1.103892
C6 H15 1.093772
C7 H17 1.088161
C7 H18 1.090204
C8 H19 1.089973
C8 H21 1.101404
C8 H20 1.090771
C9 H24 1.100881
C9 H23 1.091199
C9 H22 1.091002
C11 H26 1.089283
C11 H27 1.090562
C11 C12 1.515130
C12 H28 1.089267
C12 H29 1.088822
C12 H30 1.091176

Solvation input

CPCM Dielectric -0.02231897Eh

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 -898.70469431 Eh
Nuclear Repulsion 852.41252207 Eh
Electronic Energy -1751.11721638 Eh
One Electron Energy -2921.45784438 Eh
Two Electron Energy 1170.34062800 Eh
Potential Energy -1794.36737628 Eh
Kinetic Energy 895.66268197 Eh
Virial Ratio 2.00339638
Dispersion correction -0.011580448 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.73870 -11.80478 0.93392
y 5.66502 -4.67830 0.98672
z -7.53012 7.67841 0.14829
μ [Debye] 3.47383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.70469431 Eh
Final Single Point Energy -898.71627476
CPCM Dielectric -0.02231897 Eh
Nuclear Repulsion 852.41252207 Eh
Dispersion correction -0.011580448 Eh

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