GENERAL INFO

Title: Dazomet_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351622
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H10N2S2
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 C8 1.754842
S1 C6 1.848618
S2 C8 1.648441
N3 C5 1.422737
N3 C7 1.449615
N3 C6 1.424019
N4 C5 1.470386
N4 C8 1.341532
N4 C9 1.450523
C5 H10 1.095332
C5 H11 1.090170
C6 H13 1.090186
C6 H12 1.090318
C7 H15 1.095288
C7 H16 1.089739
C7 H14 1.089638
C9 H18 1.089069
C9 H19 1.090616
C9 H17 1.088434

Total SCF energy

Value Units
Total Energy -1102.47203169 Eh
Nuclear Repulsion 660.33894149 Eh
Electronic Energy -1762.81097318 Eh
One Electron Energy -2826.22617767 Eh
Two Electron Energy 1063.41520449 Eh
Potential Energy -2202.23995290 Eh
Kinetic Energy 1099.76792121 Eh
Virial Ratio 2.00245880
Dispersion correction -0.007224223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.37076 7.52013 -1.85064
y -9.30956 8.15302 -1.15654
z 0.16583 -0.59933 -0.43350
μ [Debye] 5.65534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1102.47203169 Eh
Final Single Point Energy -1102.47925591
Nuclear Repulsion 660.33894149 Eh
Dispersion correction -0.007224223 Eh

Report data Creative Commons License
This HTML file Creative Commons License