GENERAL INFO

Title: Si_23_R_1_23_R_1_23_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488443
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2Si
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 H10 1.013513
N1 H11 1.016980
N1 Si2 1.667721
Si2 N3 1.952878
N3 H12 1.026811
N3 C4 1.300715
C4 C5 1.456238
C4 C9 1.460103
C5 H13 1.084058
C5 C6 1.353713
C6 C7 1.421323
C6 H14 1.081865
C7 H15 1.085259
C7 C8 1.415159
C8 C9 1.356259
C8 H16 1.081970
C9 H17 1.084988

Total SCF energy

Value Units
Total Energy -630.62483562 Eh
Nuclear Repulsion 459.05354505 Eh
Electronic Energy -1089.67838067 Eh
One Electron Energy -1748.01663261 Eh
Two Electron Energy 658.33825194 Eh
Potential Energy -1258.16864655 Eh
Kinetic Energy 627.54381094 Eh
Virial Ratio 2.00490966

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.54059 2.52551 -0.01508
y 0.83776 -1.02072 -0.18297
z -3.22337 2.73948 -0.48389
μ [Debye] 1.31549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -630.62483562 Eh
Dispersion correction -0.00998773 Eh
Final Single Point Energy -630.61291934 Eh
Nuclear Repulsion 459.05354505 Eh
Zero point vibrational energy 0.13749855 Eh
Total enthalpy -630.46542363 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01084245 Eh
Rotational entropy 0.01405964 Eh
Translational entropy 0.01930912 Eh
Final entropy 0.04421121 Eh
Final Gibbs free energy -630.50963484 Eh

Report data Creative Commons License
This HTML file Creative Commons License