GENERAL INFO

Title: C_7_P_1_7_F_1_P_1_7_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487246
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CHF2
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 F2 1.232212
C1 H4 1.094305
C1 F3 1.232255

Total SCF energy

Value Units
Total Energy -237.53714609 Eh
Nuclear Repulsion 74.29707086 Eh
Electronic Energy -311.83421695 Eh
One Electron Energy -467.97856553 Eh
Two Electron Energy 156.14434858 Eh
Potential Energy -473.73749978 Eh
Kinetic Energy 236.20035370 Eh
Virial Ratio 2.00565957

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.08995 0.03326 -0.05669
y 1.79042 -0.66542 1.12501
z 0.00154 -0.00074 0.00081
μ [Debye] 2.86317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -237.53714609 Eh
Dispersion correction -0.00057957 Eh
Final Single Point Energy -237.5253579 Eh
Nuclear Repulsion 74.29707086 Eh
Zero point vibrational energy 0.02171891 Eh
Total enthalpy -237.4996926 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0002161 Eh
Rotational entropy 0.00996821 Eh
Translational entropy 0.01791802 Eh
Final entropy 0.02810233 Eh
Final Gibbs free energy -237.52779493 Eh

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