GENERAL INFO

Title: Si_36_P_1_36_O_P_1_36_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488608
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12OP2Si
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 0

Bond distances

Atom1 Atom2 Distance
O1 Si2 1.529601
P3 C5 1.860841
P3 C4 1.851981
C4 H11 1.088647
C4 H10 1.088685
C4 H9 1.089470
C5 H13 1.089557
C5 H12 1.089682
C5 H14 1.088937
P6 C7 1.862179
P6 C8 1.853785
C7 H15 1.089872
C7 H16 1.088891
C7 H17 1.089587
C8 H19 1.089617
C8 H20 1.088655
C8 H18 1.088561

Total SCF energy

Value Units
Total Energy -1205.45167540 Eh
Nuclear Repulsion 632.37260687 Eh
Electronic Energy -1837.82428227 Eh
One Electron Energy -2921.34498985 Eh
Two Electron Energy 1083.52070758 Eh
Potential Energy -2407.41273856 Eh
Kinetic Energy 1201.96106316 Eh
Virial Ratio 2.00290410

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.88922 0.63382 -0.25540
y 4.79812 -3.44503 1.35310
z -0.04346 0.07531 0.03185
μ [Debye] 3.50096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1205.4516754 Eh
Dispersion correction -0.01223617 Eh
Final Single Point Energy -1205.44747067 Eh
Nuclear Repulsion 632.37260687 Eh
Zero point vibrational energy 0.16223233 Eh
Total enthalpy -1205.27076686 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01961827 Eh
Rotational entropy 0.01439409 Eh
Translational entropy 0.01959051 Eh
Final entropy 0.05360287 Eh
Final Gibbs free energy -1205.32436973 Eh

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