GENERAL INFO

Title: Si_5_R_1_5_R_1_5_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488705
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8Si
Calculation type: Single point
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 Si2 1.812230
C1 H10 1.100771
C1 H11 1.098298
C1 H9 1.097094
Si2 C3 1.734568
C3 C4 1.431405
C3 C8 1.431603
C4 C5 1.370237
C4 H12 1.083439
C5 C6 1.401187
C5 H13 1.081945
C6 H14 1.083366
C6 C7 1.401010
C7 H15 1.081941
C7 C8 1.370246
C8 H16 1.083466

Total SCF energy

Value Units
Total Energy -559.29087690 Eh
Nuclear Repulsion 375.08115253 Eh
Electronic Energy -934.37202943 Eh
One Electron Energy -1484.87793056 Eh
Two Electron Energy 550.50590112 Eh
Potential Energy -1115.94740679 Eh
Kinetic Energy 556.65652989 Eh
Virial Ratio 2.00473245

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.40134 -0.63300 -3.03434
y 0.44162 0.04569 0.48731
z 0.07129 -0.05759 0.01370
μ [Debye] 7.81159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -559.2908769 Eh
Dispersion correction -0.00885829 Eh
Final Single Point Energy -559.28221546 Eh
Nuclear Repulsion 375.08115253 Eh
Zero point vibrational energy 0.12905265 Eh
Total enthalpy -559.14460209 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00810488 Eh
Rotational entropy 0.01364228 Eh
Translational entropy 0.01913214 Eh
Final entropy 0.04087929 Eh
Final Gibbs free energy -559.18548138 Eh

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