GENERAL INFO

Title: prothiocarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397840
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 1.811953
S1 C10 1.798419
O2 C10 1.207494
N3 C6 1.456504
N3 C8 1.446233
N3 C9 1.448334
N4 C10 1.343932
N4 C7 1.444441
N4 H25 1.013674
C5 H13 1.093357
C5 H14 1.092758
C5 C6 1.525279
C5 C7 1.525243
C6 H15 1.094258
C6 H16 1.103489
C7 H18 1.095648
C7 H17 1.088686
C8 H19 1.090465
C8 H20 1.100785
C8 H21 1.090337
C9 H23 1.089425
C9 H24 1.090159
C9 H22 1.100951
C11 H26 1.089197
C11 H27 1.090835
C11 C12 1.516593
C12 H28 1.091584
C12 H29 1.089284
C12 H30 1.088013

Total SCF energy

Value Units
Total Energy -898.69461837 Eh
Nuclear Repulsion 858.62183862 Eh
Electronic Energy -1757.31645699 Eh
One Electron Energy -2933.66227122 Eh
Two Electron Energy 1176.34581423 Eh
Potential Energy -1794.39189175 Eh
Kinetic Energy 895.69727338 Eh
Virial Ratio 2.00334638
Dispersion correction -0.011717986 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.48357 -9.25182 1.23175
y 1.98895 -1.48927 0.49968
z -0.26143 0.22212 -0.03931
μ [Debye] 3.38015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.69461837 Eh
Final Single Point Energy -898.70633635
Nuclear Repulsion 858.62183862 Eh
Dispersion correction -0.011717986 Eh

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