GENERAL INFO

Title: C_36_P_1_36_F_P_1_36_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487129
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4F2P2
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 0

Bond distances

Atom1 Atom2 Distance
P1 C2 1.876775
P1 H7 1.413593
P1 H6 1.413872
C2 F3 1.362517
C2 F4 1.363280
P5 C2 1.876850
P5 H9 1.413582
P5 H8 1.413607

Total SCF energy

Value Units
Total Energy -921.60534895 Eh
Nuclear Repulsion 307.97469182 Eh
Electronic Energy -1229.58004077 Eh
One Electron Energy -1889.49634913 Eh
Two Electron Energy 659.91630835 Eh
Potential Energy -1840.93478622 Eh
Kinetic Energy 919.32943727 Eh
Virial Ratio 2.00247562

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.09076 -0.07673 0.01403
y -6.63954 5.55434 -1.08519
z -0.42187 0.35162 -0.07024
μ [Debye] 2.76435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -921.60534895 Eh
Dispersion correction -0.00412128 Eh
Final Single Point Energy -921.59415337 Eh
Nuclear Repulsion 307.97469182 Eh
Zero point vibrational energy 0.04942459 Eh
Total enthalpy -921.53719858 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00618626 Eh
Rotational entropy 0.01297673 Eh
Translational entropy 0.01908129 Eh
Final entropy 0.03824427 Eh
Final Gibbs free energy -921.57544285 Eh

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