GENERAL INFO

Title: C_35_P_1_35_F_1_P_1_35_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487114
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH3FP
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 P3 1.717089
C1 H4 1.090178
C1 F2 1.274329
P3 H6 1.399073
P3 H5 1.400332

Total SCF energy

Value Units
Total Energy -480.05287870 Eh
Nuclear Repulsion 103.35662949 Eh
Electronic Energy -583.40950819 Eh
One Electron Energy -860.08458605 Eh
Two Electron Energy 276.67507786 Eh
Potential Energy -958.87114519 Eh
Kinetic Energy 478.81826649 Eh
Virial Ratio 2.00257846

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.89995 -1.27122 0.62872
y 2.39673 -1.54180 0.85492
z -0.53113 0.25102 -0.28011
μ [Debye] 2.78978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -480.0528787 Eh
Dispersion correction -0.00172701 Eh
Final Single Point Energy -480.04603009 Eh
Nuclear Repulsion 103.35662949 Eh
Zero point vibrational energy 0.03703479 Eh
Total enthalpy -480.00407567 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00164138 Eh
Rotational entropy 0.01092111 Eh
Translational entropy 0.01826129 Eh
Final entropy 0.03082378 Eh
Final Gibbs free energy -480.03489945 Eh

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