GENERAL INFO

Title: Si_27_R_1_27_R_1_27_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488491
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2Si
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 H9 1.021865
N1 Si2 1.621512
N1 H8 1.021550
Si2 C7 1.846729
Si2 N3 1.712613
N3 C7 1.516042
N3 C4 1.335173
C4 H10 1.084898
C4 C5 1.413231
C5 H11 1.081721
C5 C6 1.367579
C6 H12 1.082933
C6 C7 1.452867
C7 H13 1.100323

Total SCF energy

Value Units
Total Energy -553.32694824 Eh
Nuclear Repulsion 341.43408141 Eh
Electronic Energy -894.76102965 Eh
One Electron Energy -1412.11090916 Eh
Two Electron Energy 517.34987952 Eh
Potential Energy -1104.11298530 Eh
Kinetic Energy 550.78603706 Eh
Virial Ratio 2.00461325

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.40036 1.66837 1.26801
y 0.03196 -0.31483 -0.28287
z 1.02753 -0.63002 0.39751
μ [Debye] 3.45337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -553.32694824 Eh
Dispersion correction -0.00665192 Eh
Final Single Point Energy -553.31638466 Eh
Nuclear Repulsion 341.43408141 Eh
Zero point vibrational energy 0.10155034 Eh
Total enthalpy -553.20744301 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00587041 Eh
Rotational entropy 0.01303963 Eh
Translational entropy 0.0190087 Eh
Final entropy 0.03791874 Eh
Final Gibbs free energy -553.24536176 Eh

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