GENERAL INFO

Title: Si_3_P_1_3_F_1_P_1_3_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488650
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H6FSi
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
C1 H7 1.093529
C1 H6 1.096763
C1 H5 1.090556
C1 Si2 1.818284
Si2 F3 1.572387
Si2 C4 1.819114
C4 H9 1.133741
C4 H10 1.127935
C4 H8 1.119247

Total SCF energy

Value Units
Total Energy -468.21972523 Eh
Nuclear Repulsion 168.88951528 Eh
Electronic Energy -637.10924051 Eh
One Electron Energy -972.44633039 Eh
Two Electron Energy 335.33708987 Eh
Potential Energy -934.40306527 Eh
Kinetic Energy 466.18334004 Eh
Virial Ratio 2.00436821

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.63243 0.49839 -0.13404
y -5.01432 4.16919 -0.84513
z -4.93453 4.10013 -0.83440
μ [Debye] 3.03790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -468.21972523 Eh
Dispersion correction -0.00342163 Eh
Final Single Point Energy -468.21431717 Eh
Nuclear Repulsion 168.88951528 Eh
Zero point vibrational energy 0.07801856 Eh
Total enthalpy -468.12964218 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0048016 Eh
Rotational entropy 0.0120646 Eh
Translational entropy 0.01850391 Eh
Final entropy 0.03537011 Eh
Final Gibbs free energy -468.16501229 Eh

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