GENERAL INFO

Title: C_3_P_1_3_F_1_P_1_3_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487174
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H6F
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 C2 1.447671
C1 H5 1.089732
C1 H6 1.104048
C1 H7 1.088766
C2 F3 1.270329
C2 C4 1.447458
C4 H10 1.089543
C4 H8 1.088927
C4 H9 1.104100

Total SCF energy

Value Units
Total Energy -217.01506030 Eh
Nuclear Repulsion 126.94081953 Eh
Electronic Energy -343.95587983 Eh
One Electron Energy -539.05045452 Eh
Two Electron Energy 195.09457469 Eh
Potential Energy -432.57890920 Eh
Kinetic Energy 215.56384891 Eh
Virial Ratio 2.00673216

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.96761 0.80246 -0.16515
y -6.01905 4.99681 -1.02225
z 0.43044 -0.35694 0.07350
μ [Debye] 2.63866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -217.0150603 Eh
Dispersion correction -0.00311974 Eh
Final Single Point Energy -217.00400176 Eh
Nuclear Repulsion 126.94081953 Eh
Zero point vibrational energy 0.084551 Eh
Total enthalpy -216.91324026 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00420913 Eh
Rotational entropy 0.01148794 Eh
Translational entropy 0.01817302 Eh
Final entropy 0.03387009 Eh
Final Gibbs free energy -216.94711034 Eh

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