GENERAL INFO

Title: Si_20_R_1_20_R_1_20_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488407
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2Si
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 Si4 1.637662
N1 H8 1.016479
N1 C2 1.473608
C2 H9 1.089143
C2 H10 1.090408
C2 C3 1.515810
C3 H12 1.140432
C3 H13 1.097919
C3 H11 1.095520
Si4 N5 1.637654
N5 C6 1.473693
N5 H14 1.016573
C6 C7 1.515899
C6 H16 1.089273
C6 H15 1.090422
C7 H18 1.095561
C7 H17 1.141536
C7 H19 1.097541

Total SCF energy

Value Units
Total Energy -556.98925390 Eh
Nuclear Repulsion 401.62091981 Eh
Electronic Energy -958.61017371 Eh
One Electron Energy -1535.08056884 Eh
Two Electron Energy 576.47039513 Eh
Potential Energy -1111.26302662 Eh
Kinetic Energy 554.27377272 Eh
Virial Ratio 2.00489917

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.02588 0.01413 -0.01175
y -0.50952 0.52724 0.01773
z 0.28332 -0.28736 -0.00404
μ [Debye] 0.05502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.9892539 Eh
Dispersion correction -0.00952014 Eh
Final Single Point Energy -556.96574656 Eh
Nuclear Repulsion 401.62091981 Eh
Zero point vibrational energy 0.16918269 Eh
Total enthalpy -556.78648053 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01092843 Eh
Rotational entropy 0.01333863 Eh
Translational entropy 0.01908437 Eh
Final entropy 0.04335143 Eh
Final Gibbs free energy -556.82983196 Eh

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