GENERAL INFO

Title: Si_13_R_1_13_R_1_13_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488311
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6N2Si
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 H5 1.027526
N1 Si2 1.610446
N1 H6 1.027583
Si2 N3 1.605663
N3 H7 1.028010
N3 C4 1.517324
C4 H9 1.087658
C4 H10 1.085809
C4 H8 1.087738

Total SCF energy

Value Units
Total Energy -439.22574950 Eh
Nuclear Repulsion 160.02574679 Eh
Electronic Energy -599.25149629 Eh
One Electron Energy -903.22424954 Eh
Two Electron Energy 303.97275324 Eh
Potential Energy -876.71449396 Eh
Kinetic Energy 437.48874446 Eh
Virial Ratio 2.00397040

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.19374 4.29813 1.10439
y 1.38906 -1.64356 -0.25450
z 0.35960 -0.48666 -0.12706
μ [Debye] 2.89877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -439.2257495 Eh
Dispersion correction -0.00353883 Eh
Final Single Point Energy -439.21717369 Eh
Nuclear Repulsion 160.02574679 Eh
Zero point vibrational energy 0.08226035 Eh
Total enthalpy -439.1278667 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00574328 Eh
Rotational entropy 0.011736 Eh
Translational entropy 0.01844784 Eh
Final entropy 0.03592711 Eh
Final Gibbs free energy -439.16379382 Eh

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