GENERAL INFO

Title: Si_31_P_1_31_O_P_1_31_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488548
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OSi
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
F1 N2 1.368186
N2 Si4 1.810443
N2 F3 1.395080
Si4 O11 1.511785
Si4 N5 1.694329
N5 C6 1.409504
N5 C10 1.412811
C6 H12 1.079835
C6 C7 1.326732
C7 C8 1.496046
C7 H13 1.081653
C8 H15 1.095398
C8 C9 1.496299
C8 H14 1.097045
C9 C10 1.326490
C9 H16 1.081621
C10 H17 1.081341

Total SCF energy

Value Units
Total Energy -866.37266705 Eh
Nuclear Repulsion 711.16468328 Eh
Electronic Energy -1577.53735033 Eh
One Electron Energy -2606.44225448 Eh
Two Electron Energy 1028.90490415 Eh
Potential Energy -1728.33597109 Eh
Kinetic Energy 861.96330404 Eh
Virial Ratio 2.00511549

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.12502 18.49954 -1.62548
y 1.74076 -2.07967 -0.33891
z 0.80713 -1.46255 -0.65542
μ [Debye] 4.53740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -866.37266705 Eh
Dispersion correction -0.0099008 Eh
Final Single Point Energy -866.35114066 Eh
Nuclear Repulsion 711.16468328 Eh
Zero point vibrational energy 0.11868314 Eh
Total enthalpy -866.22078107 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01396539 Eh
Rotational entropy 0.01457659 Eh
Translational entropy 0.01967347 Eh
Final entropy 0.04821545 Eh
Final Gibbs free energy -866.26899652 Eh

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