GENERAL INFO

Title: C_8_P_1_8_F_P_1_8_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487261
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CF4
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
F1 C2 1.316743
C2 F3 1.316457
C2 F5 1.316940
C2 F4 1.316255

Total SCF energy

Value Units
Total Energy -436.68500806 Eh
Nuclear Repulsion 206.43527547 Eh
Electronic Energy -643.12028353 Eh
One Electron Energy -1017.86893329 Eh
Two Electron Energy 374.74864976 Eh
Potential Energy -870.97714365 Eh
Kinetic Energy 434.29213559 Eh
Virial Ratio 2.00550982

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00017 0.00025 0.00042
y 0.00014 0.00052 0.00066
z -0.00020 -0.00018 -0.00038
μ [Debye] 0.00221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -436.68500806 Eh
Dispersion correction -0.0009784 Eh
Final Single Point Energy -436.65621151 Eh
Nuclear Repulsion 206.43527547 Eh
Zero point vibrational energy 0.01779003 Eh
Total enthalpy -436.63357878 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00147328 Eh
Rotational entropy 0.01184831 Eh
Translational entropy 0.01869024 Eh
Final entropy 0.03201184 Eh
Final Gibbs free energy -436.66559061 Eh

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