GENERAL INFO

Title: Si_24_P_1_24_F_1_P_1_24_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488446
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12FN2Si
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 1

Bond distances

Atom1 Atom2 Distance
N1 Si8 1.644209
N1 H17 1.013042
N1 C2 1.441637
C2 C7 1.388169
C2 C3 1.388410
C3 H18 1.083274
C3 C4 1.387162
C4 C5 1.387303
C4 H19 1.081232
C5 C6 1.388021
C5 H20 1.081193
C6 H21 1.081133
C6 C7 1.386212
C7 H22 1.082560
Si8 F9 1.566628
Si8 N10 1.645243
N10 C11 1.434179
N10 H23 1.015381
C11 C12 1.388246
C11 C16 1.385899
C12 H24 1.083010
C12 C13 1.384937
C13 C14 1.387406
C13 H25 1.081252
C14 H26 1.081112
C14 C15 1.385894
C15 C16 1.387189
C15 H27 1.081054
C16 H28 1.083321

Total SCF energy

Value Units
Total Energy -961.39738843 Eh
Nuclear Repulsion 1111.02476045 Eh
Electronic Energy -2072.42214888 Eh
One Electron Energy -3503.88698103 Eh
Two Electron Energy 1431.46483215 Eh
Potential Energy -1917.03980641 Eh
Kinetic Energy 955.64241797 Eh
Virial Ratio 2.00602210

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.57420 1.82496 -0.74924
y 9.85641 -10.30610 -0.44969
z -2.60913 2.82434 0.21521
μ [Debye] 2.28748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -961.39738843 Eh
Dispersion correction -0.01909313 Eh
Final Single Point Energy -961.37616803 Eh
Nuclear Repulsion 1111.02476045 Eh
Zero point vibrational energy 0.2260534 Eh
Total enthalpy -961.13508982 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02014391 Eh
Rotational entropy 0.01576167 Eh
Translational entropy 0.02005901 Eh
Final entropy 0.05596459 Eh
Final Gibbs free energy -961.19105441 Eh

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