GENERAL INFO

Title: Si_19_R_1_19_R_1_19_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488383
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2Si
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 H7 1.026412
N1 Si2 1.612633
N1 H6 1.026472
Si2 N3 1.603261
N3 H8 1.027528
N3 C4 1.555814
C4 H10 1.089510
C4 C5 1.504133
C4 H9 1.089972
C5 H12 1.089851
C5 H11 1.088117
C5 H13 1.093395

Total SCF energy

Value Units
Total Energy -478.47179281 Eh
Nuclear Repulsion 220.46055262 Eh
Electronic Energy -698.93234543 Eh
One Electron Energy -1074.06788767 Eh
Two Electron Energy 375.13554224 Eh
Potential Energy -954.87164305 Eh
Kinetic Energy 476.39985024 Eh
Virial Ratio 2.00434917

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -6.40690 8.84046 2.43356
y -0.55403 0.82640 0.27237
z -1.76785 2.12316 0.35532
μ [Debye] 6.28943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -478.47179281 Eh
Dispersion correction -0.00521221 Eh
Final Single Point Energy -478.46023329 Eh
Nuclear Repulsion 220.46055262 Eh
Zero point vibrational energy 0.11096701 Eh
Total enthalpy -478.34096643 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00787501 Eh
Rotational entropy 0.01256109 Eh
Translational entropy 0.01869319 Eh
Final entropy 0.03912929 Eh
Final Gibbs free energy -478.38009572 Eh

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