GENERAL INFO

Title: Si_11_R_1_11_R_1_11_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488287
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3Si
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 2

Bond distances

Atom1 Atom2 Distance
F1 C2 1.284124
C2 F10 1.289117
C2 F11 1.285247
Si3 C4 1.740500
C4 C5 1.434105
C4 C9 1.433675
C5 H12 1.083542
C5 C6 1.369365
C6 C7 1.402609
C6 H13 1.082078
C7 H14 1.083529
C7 C8 1.402602
C8 C9 1.369264
C8 H15 1.082020
C9 H16 1.083509

Total SCF energy

Value Units
Total Energy -856.40690816 Eh
Nuclear Repulsion 639.69893130 Eh
Electronic Energy -1496.10583945 Eh
One Electron Energy -2419.85826003 Eh
Two Electron Energy 923.75242058 Eh
Potential Energy -1708.71934994 Eh
Kinetic Energy 852.31244179 Eh
Virial Ratio 2.00480395

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -22.95177 20.92878 -2.02300
y 1.85532 -1.70972 0.14559
z 0.24632 -0.15327 0.09305
μ [Debye] 5.16078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -856.40690816 Eh
Dispersion correction -0.00896088 Eh
Final Single Point Energy -856.38550669 Eh
Nuclear Repulsion 639.6989313 Eh
Zero point vibrational energy 0.10724134 Eh
Total enthalpy -856.26663437 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01458708 Eh
Rotational entropy 0.01473701 Eh
Translational entropy 0.0196573 Eh
Final entropy 0.04898139 Eh
Final Gibbs free energy -856.31561576 Eh

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