GENERAL INFO

Title: Si_36_R_1_36_R_1_36_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488611
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2Si
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 P2 1.807420
C1 H10 1.092007
C1 H8 1.087301
C1 H9 1.094429
P2 Si3 2.143456
P2 C7 1.803660
Si3 P4 2.143378
P4 C5 1.804803
P4 C6 1.807820
C5 H13 1.088487
C5 H12 1.093987
C5 H11 1.092183
C6 H14 1.092250
C6 H15 1.094258
C6 H16 1.087331
C7 H17 1.088463
C7 H18 1.094168
C7 H19 1.092173

Total SCF energy

Value Units
Total Energy -1129.63379716 Eh
Nuclear Repulsion 510.18324892 Eh
Electronic Energy -1639.81704608 Eh
One Electron Energy -2544.84999608 Eh
Two Electron Energy 905.03295000 Eh
Potential Energy -2256.43760815 Eh
Kinetic Energy 1126.80381099 Eh
Virial Ratio 2.00251152

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.14566 0.13706 -0.00860
y -1.43671 1.39018 -0.04653
z -2.98569 2.90114 -0.08454
μ [Debye] 0.24626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1129.63379716 Eh
Dispersion correction -0.0102607 Eh
Final Single Point Energy -1129.62816697 Eh
Nuclear Repulsion 510.18324892 Eh
Zero point vibrational energy 0.15637787 Eh
Total enthalpy -1129.45824969 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01795216 Eh
Rotational entropy 0.01423958 Eh
Translational entropy 0.01944713 Eh
Final entropy 0.05163888 Eh
Final Gibbs free energy -1129.50988856 Eh

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