GENERAL INFO

Title: Si_10_P_1_10_F_1_P_1_10_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488266
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F2Si
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
F1 Si2 1.559996
Si2 C4 1.761960
Si2 F3 1.561142
C4 C5 1.408060
C4 C9 1.408033
C5 H10 1.082694
C5 C6 1.378542
C6 C7 1.392330
C6 H11 1.080811
C7 H12 1.081786
C7 C8 1.391712
C8 H13 1.080636
C8 C9 1.378075
C9 H14 1.082631

Total SCF energy

Value Units
Total Energy -719.40574517 Eh
Nuclear Repulsion 489.52555002 Eh
Electronic Energy -1208.93129519 Eh
One Electron Energy -1948.58417244 Eh
Two Electron Energy 739.65287725 Eh
Potential Energy -1435.10480422 Eh
Kinetic Energy 715.69905905 Eh
Virial Ratio 2.00517911

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.44111 13.95594 -0.48517
y 0.85953 -0.81595 0.04357
z 1.11434 -1.08335 0.03099
μ [Debye] 1.24067

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.40574517 Eh
Dispersion correction -0.00811483 Eh
Final Single Point Energy -719.39485334 Eh
Nuclear Repulsion 489.52555002 Eh
Zero point vibrational energy 0.10057273 Eh
Total enthalpy -719.28537101 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00879023 Eh
Rotational entropy 0.01399605 Eh
Translational entropy 0.01937967 Eh
Final entropy 0.04216595 Eh
Final Gibbs free energy -719.32753696 Eh

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