GENERAL INFO

Title: Si_38_P_1_38_O_P_1_38_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488632
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20OP2Si
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
C1 H14 1.090115
C1 H15 1.090258
C1 H13 1.089164
C1 C2 1.523679
C2 H16 1.093341
C2 P3 1.862810
C2 H17 1.089985
P3 C4 1.868800
C4 H19 1.093137
C4 C5 1.521278
C4 H18 1.092610
C5 H20 1.089055
C5 H21 1.092592
C5 H22 1.090937
Si6 O12 1.532280
P7 C8 1.864652
P7 C10 1.874170
C8 H24 1.090640
C8 C9 1.522431
C8 H23 1.093387
C9 H26 1.088824
C9 H27 1.090240
C9 H25 1.090272
C10 H28 1.093214
C10 H29 1.091404
C10 C11 1.521439
C11 H32 1.090298
C11 H30 1.090341
C11 H31 1.091121

Total SCF energy

Value Units
Total Energy -1362.37487884 Eh
Nuclear Repulsion 1094.06561643 Eh
Electronic Energy -2456.44049527 Eh
One Electron Energy -4052.13633303 Eh
Two Electron Energy 1595.69583776 Eh
Potential Energy -2719.83948490 Eh
Kinetic Energy 1357.46460606 Eh
Virial Ratio 2.00361724

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.36052 -1.36095 -0.00043
y 0.99894 -1.40635 -0.40741
z -2.82062 1.67718 -1.14344
μ [Debye] 3.08535

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1362.37487884 Eh
Dispersion correction -0.02150576 Eh
Final Single Point Energy -1362.35923559 Eh
Nuclear Repulsion 1094.06561643 Eh
Zero point vibrational energy 0.2808898 Eh
Total enthalpy -1362.05895631 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02867855 Eh
Rotational entropy 0.01535132 Eh
Translational entropy 0.02000252 Eh
Final entropy 0.06403239 Eh
Final Gibbs free energy -1362.1229887 Eh

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