GENERAL INFO

Title: prothiocarb_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397838
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 1.811731
S1 C10 1.798319
O2 C10 1.207305
N3 C6 1.456069
N3 C8 1.448580
N3 C9 1.446314
N4 H25 1.013748
N4 C7 1.444745
N4 C10 1.345019
C5 C6 1.525381
C5 H14 1.093368
C5 H13 1.092613
C5 C7 1.525596
C6 H16 1.094323
C6 H15 1.103653
C7 H17 1.095202
C7 H18 1.088528
C8 H20 1.100764
C8 H21 1.090050
C8 H19 1.089366
C9 H23 1.090534
C9 H22 1.100740
C9 H24 1.090387
C11 C12 1.516430
C11 H27 1.090768
C11 H26 1.089138
C12 H28 1.089451
C12 H30 1.091481
C12 H29 1.087976

Total SCF energy

Value Units
Total Energy -898.69441492 Eh
Nuclear Repulsion 863.45268203 Eh
Electronic Energy -1762.14709695 Eh
One Electron Energy -2943.30270767 Eh
Two Electron Energy 1181.15561072 Eh
Potential Energy -1794.39141032 Eh
Kinetic Energy 895.69699540 Eh
Virial Ratio 2.00334647
Dispersion correction -0.011904543 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.99348 -9.79878 1.19470
y 3.99102 -3.41263 0.57839
z -5.48809 5.38200 -0.10608
μ [Debye] 3.38460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.69441492 Eh
Final Single Point Energy -898.70631946
Nuclear Repulsion 863.45268203 Eh
Dispersion correction -0.011904543 Eh

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