GENERAL INFO

Title: Si_37_P_1_37_O_P_1_37_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488620
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11OPSi
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
Si1 O7 1.526926
Si1 H8 1.493927
P2 C3 1.867612
P2 C5 1.861594
C3 H9 1.092733
C3 C4 1.521429
C3 H10 1.092650
C4 H13 1.089011
C4 H12 1.090821
C4 H11 1.093205
C5 H14 1.089789
C5 H15 1.093155
C5 C6 1.523560
C6 H16 1.089616
C6 H17 1.090015
C6 H18 1.090070

Total SCF energy

Value Units
Total Energy -863.87339274 Eh
Nuclear Repulsion 454.87304038 Eh
Electronic Energy -1318.74643312 Eh
One Electron Energy -2094.05877835 Eh
Two Electron Energy 775.31234523 Eh
Potential Energy -1724.81879222 Eh
Kinetic Energy 860.94539948 Eh
Virial Ratio 2.00340090

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.41444 -3.29773 1.11672
y -8.60027 7.61155 -0.98873
z 1.28674 -2.12396 -0.83722
μ [Debye] 4.34758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -863.87339274 Eh
Dispersion correction -0.01025784 Eh
Final Single Point Energy -863.86324808 Eh
Nuclear Repulsion 454.87304038 Eh
Zero point vibrational energy 0.1500781 Eh
Total enthalpy -863.70175341 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01367819 Eh
Rotational entropy 0.01385057 Eh
Translational entropy 0.01928776 Eh
Final entropy 0.04681652 Eh
Final Gibbs free energy -863.74856994 Eh

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