GENERAL INFO

Title: Si_38_R_1_38_R_1_38_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488635
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20P2Si
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 C2 1.531242
C1 H13 1.089384
C1 H12 1.088209
C1 H14 1.088520
C2 P3 1.819401
C2 H16 1.095861
C2 H15 1.091557
P3 Si6 2.132569
P3 C4 1.826620
C4 C5 1.533087
C4 H18 1.090458
C4 H17 1.093296
C5 H19 1.089740
C5 H21 1.088585
C5 H20 1.088555
Si6 P7 2.130186
P7 C10 1.820209
P7 C8 1.824864
C8 H23 1.097979
C8 H22 1.093991
C8 C9 1.518427
C9 H26 1.089212
C9 H24 1.089149
C9 H25 1.089400
C10 H27 1.096812
C10 C11 1.530350
C10 H28 1.091475
C11 H31 1.089283
C11 H29 1.088092
C11 H30 1.088182

Total SCF energy

Value Units
Total Energy -1286.57959121 Eh
Nuclear Repulsion 927.81596099 Eh
Electronic Energy -2214.39555219 Eh
One Electron Energy -3580.79290591 Eh
Two Electron Energy 1366.39735372 Eh
Potential Energy -2568.94161623 Eh
Kinetic Energy 1282.36202502 Eh
Virial Ratio 2.00328890

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.20058 2.43308 0.23250
y -2.01354 2.23846 0.22492
z 5.60767 -5.69674 -0.08907
μ [Debye] 0.85284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1286.57959121 Eh
Dispersion correction -0.019262 Eh
Final Single Point Energy -1286.56418852 Eh
Nuclear Repulsion 927.81596099 Eh
Zero point vibrational energy 0.27521231 Eh
Total enthalpy -1286.27025187 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02768517 Eh
Rotational entropy 0.01532666 Eh
Translational entropy 0.01989673 Eh
Final entropy 0.06290856 Eh
Final Gibbs free energy -1286.33316043 Eh

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