GENERAL INFO

Title: Si_37_R_1_37_R_1_37_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488623
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11PSi
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
Si1 H7 1.492781
P2 C3 1.804410
P2 C5 1.804822
C3 H9 1.098338
C3 H8 1.091443
C3 C4 1.548580
C4 H12 1.090589
C4 H10 1.088033
C4 H11 1.087828
C5 H14 1.092133
C5 C6 1.539923
C5 H13 1.103279
C6 H16 1.087645
C6 H17 1.087515
C6 H15 1.090463

Total SCF energy

Value Units
Total Energy -787.97723332 Eh
Nuclear Repulsion 354.65880136 Eh
Electronic Energy -1142.63603468 Eh
One Electron Energy -1765.21942257 Eh
Two Electron Energy 622.58338789 Eh
Potential Energy -1573.68878671 Eh
Kinetic Energy 785.71155339 Eh
Virial Ratio 2.00288360

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 4.82927 -5.57535 -0.74608
y -10.11944 11.77880 1.65937
z 1.71257 -2.03502 -0.32245
μ [Debye] 4.69656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -787.97723332 Eh
Dispersion correction -0.00904053 Eh
Final Single Point Energy -787.96783927 Eh
Nuclear Repulsion 354.65880136 Eh
Zero point vibrational energy 0.14251258 Eh
Total enthalpy -787.81424551 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01313257 Eh
Rotational entropy 0.01360838 Eh
Translational entropy 0.01910796 Eh
Final entropy 0.0458489 Eh
Final Gibbs free energy -787.86009442 Eh

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