GENERAL INFO

Title: prothiocarb_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397833
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 1.811720
S1 C10 1.798383
O2 C10 1.207347
N3 C8 1.448644
N3 C9 1.446388
N3 C6 1.456099
N4 H25 1.013621
N4 C7 1.444385
N4 C10 1.344495
C5 H13 1.093288
C5 H14 1.092572
C5 C6 1.525586
C5 C7 1.525418
C6 H15 1.094288
C6 H16 1.103597
C7 H17 1.088524
C7 H18 1.095363
C8 H21 1.090074
C8 H19 1.100753
C8 H20 1.089328
C9 H22 1.100707
C9 H24 1.090486
C9 H23 1.090367
C11 C12 1.516502
C11 H26 1.090695
C11 H27 1.089051
C12 H30 1.089307
C12 H28 1.091395
C12 H29 1.087835

Total SCF energy

Value Units
Total Energy -898.69444460 Eh
Nuclear Repulsion 862.36478688 Eh
Electronic Energy -1761.05923148 Eh
One Electron Energy -2941.12957685 Eh
Two Electron Energy 1180.07034537 Eh
Potential Energy -1794.39333922 Eh
Kinetic Energy 895.69889462 Eh
Virial Ratio 2.00334437
Dispersion correction -0.011843779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.73887 -9.53495 1.20392
y 3.80839 -3.23867 0.56972
z 5.88122 -5.71830 0.16292
μ [Debye] 3.41071

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.6944446 Eh
Final Single Point Energy -898.70628838
Nuclear Repulsion 862.36478688 Eh
Dispersion correction -0.011843779 Eh

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