GENERAL INFO

Title: Si_22_R_1_22_R_1_22_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488431
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Si
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
C1 H13 1.091805
C1 H14 1.098420
C1 C2 1.510604
C1 H12 1.099686
C2 N3 1.477548
C2 H16 1.091024
C2 H15 1.090986
N3 Si6 1.629162
N3 C4 1.477446
C4 C5 1.510450
C4 H18 1.091017
C4 H17 1.091074
C5 H19 1.098049
C5 H21 1.091630
C5 H20 1.099317
Si6 N7 1.629355
N7 C10 1.477545
N7 C8 1.477100
C8 C9 1.510905
C8 H22 1.090963
C8 H23 1.091011
C9 H26 1.099027
C9 H24 1.091970
C9 H25 1.099131
C10 H28 1.090950
C10 C11 1.510963
C10 H27 1.091041
C11 H30 1.091600
C11 H31 1.099084
C11 H29 1.098277

Total SCF energy

Value Units
Total Energy -713.94684462 Eh
Nuclear Repulsion 794.30669050 Eh
Electronic Energy -1508.25353512 Eh
One Electron Energy -2520.21507935 Eh
Two Electron Energy 1011.96154422 Eh
Potential Energy -1423.76855306 Eh
Kinetic Energy 709.82170844 Eh
Virial Ratio 2.00581151

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00480 0.01101 0.00621
y -0.01958 0.03084 0.01126
z 0.03893 -0.01043 0.02850
μ [Debye] 0.07947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -713.94684462 Eh
Dispersion correction -0.0190022 Eh
Final Single Point Energy -713.91648028 Eh
Nuclear Repulsion 794.3066905 Eh
Zero point vibrational energy 0.28422758 Eh
Total enthalpy -713.61522093 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02443051 Eh
Rotational entropy 0.01468301 Eh
Translational entropy 0.01964218 Eh
Final entropy 0.0587557 Eh
Final Gibbs free energy -713.67397663 Eh

Report data Creative Commons License
This HTML file Creative Commons License