GENERAL INFO

Title: C_10_P_1_10_F_1_P_1_10_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486790
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F2
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
F1 C2 1.268806
C2 C4 1.383155
C2 F3 1.268180
C4 C9 1.418358
C4 C5 1.418619
C5 C6 1.371388
C5 H10 1.081823
C6 C7 1.396663
C6 H11 1.080486
C7 C8 1.396497
C7 H12 1.082377
C8 C9 1.371176
C8 H13 1.080417
C9 H14 1.081737

Total SCF energy

Value Units
Total Energy -468.17198112 Eh
Nuclear Repulsion 417.96411490 Eh
Electronic Energy -886.13609603 Eh
One Electron Energy -1455.71859417 Eh
Two Electron Energy 569.58249815 Eh
Potential Energy -933.22299650 Eh
Kinetic Energy 465.05101538 Eh
Virial Ratio 2.00671102

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.21623 11.39340 -0.82283
y 0.16860 -0.15946 0.00915
z 2.13922 -1.99411 0.14512
μ [Debye] 2.12388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -468.17198112 Eh
Dispersion correction -0.00757509 Eh
Final Single Point Energy -468.15488517 Eh
Nuclear Repulsion 417.9641149 Eh
Zero point vibrational energy 0.10602895 Eh
Total enthalpy -468.04105555 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00662192 Eh
Rotational entropy 0.01365676 Eh
Translational entropy 0.01921101 Eh
Final entropy 0.03948969 Eh
Final Gibbs free energy -468.08054524 Eh

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