GENERAL INFO

Title: Si_32_P_1_32_F_P_1_32_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488557
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2Si
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 Si2 1.602453
Si2 N3 1.714379
Si2 F9 1.602134
Si2 N10 1.715386
N3 C4 1.403616
N3 C8 1.402863
C4 C5 1.328313
C4 H16 1.082498
C5 H17 1.081725
C5 C6 1.498591
C6 H18 1.096920
C6 H19 1.096694
C6 C7 1.498921
C7 H20 1.081757
C7 C8 1.328840
C8 H21 1.080469
N10 C11 1.403150
N10 C15 1.403409
C11 C12 1.328778
C11 H22 1.081934
C12 H23 1.081817
C12 C13 1.498860
C13 H25 1.096855
C13 H24 1.096878
C13 C14 1.498412
C14 C15 1.328605
C14 H26 1.081738
C15 H27 1.080773

Total SCF energy

Value Units
Total Energy -985.30614412 Eh
Nuclear Repulsion 1133.87100744 Eh
Electronic Energy -2119.17715156 Eh
One Electron Energy -3605.66571792 Eh
Two Electron Energy 1486.48856636 Eh
Potential Energy -1964.69782071 Eh
Kinetic Energy 979.39167659 Eh
Virial Ratio 2.00603892

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.25979 0.27866 0.01887
y 15.46505 -14.83220 0.63285
z 1.93325 -1.83787 0.09539
μ [Debye] 1.62746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -985.30614412 Eh
Dispersion correction -0.01795025 Eh
Final Single Point Energy -985.27523671 Eh
Nuclear Repulsion 1133.87100744 Eh
Zero point vibrational energy 0.21685759 Eh
Total enthalpy -985.04350432 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01963523 Eh
Rotational entropy 0.01538781 Eh
Translational entropy 0.02002791 Eh
Final entropy 0.05505096 Eh
Final Gibbs free energy -985.09855527 Eh

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