GENERAL INFO

Title: Si_20_P_1_20_F_1_P_1_20_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488398
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2Si
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 H9 1.013384
N1 Si4 1.640516
N1 C2 1.475286
C2 H11 1.091210
C2 H10 1.090299
C2 C3 1.514434
C3 H13 1.090131
C3 H14 1.088872
C3 H12 1.089154
Si4 F5 1.569950
Si4 N6 1.639501
N6 C7 1.480632
N6 H15 1.012539
C7 H17 1.090091
C7 H16 1.089240
C7 C8 1.514227
C8 H20 1.089054
C8 H19 1.089195
C8 H18 1.090564

Total SCF energy

Value Units
Total Energy -657.23045354 Eh
Nuclear Repulsion 472.96203607 Eh
Electronic Energy -1130.19248961 Eh
One Electron Energy -1828.76325299 Eh
Two Electron Energy 698.57076337 Eh
Potential Energy -1311.01080560 Eh
Kinetic Energy 653.78035206 Eh
Virial Ratio 2.00527716

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.25482 -0.10584 -0.36066
y -10.53463 9.95240 -0.58223
z -5.22465 5.06776 -0.15689
μ [Debye] 1.78593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -657.23045354 Eh
Dispersion correction -0.00935357 Eh
Final Single Point Energy -657.20839071 Eh
Nuclear Repulsion 472.96203607 Eh
Zero point vibrational energy 0.1760447 Eh
Total enthalpy -657.02046292 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0146995 Eh
Rotational entropy 0.01413778 Eh
Translational entropy 0.01929877 Eh
Final entropy 0.04813605 Eh
Final Gibbs free energy -657.06859897 Eh

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