GENERAL INFO

Title: C_28_P_1_28_F_P_1_28_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487021
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H4F4N2
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 N2 1.367244
N2 F3 1.366637
N2 C4 1.488668
C4 N7 1.403470
C4 F6 1.331075
C4 F5 1.330291
N7 C11 1.379832
N7 C8 1.379856
C8 H12 1.075796
C8 C9 1.358682
C9 C10 1.422606
C9 H13 1.077292
C10 H14 1.077301
C10 C11 1.358592
C11 H15 1.075760

Total SCF energy

Value Units
Total Energy -700.27986362 Eh
Nuclear Repulsion 693.48577268 Eh
Electronic Energy -1393.76563631 Eh
One Electron Energy -2343.04374608 Eh
Two Electron Energy 949.27810977 Eh
Potential Energy -1396.28549666 Eh
Kinetic Energy 696.00563304 Eh
Virial Ratio 2.00614109

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.68942 -12.27737 0.41205
y 1.02251 -1.08765 -0.06514
z -0.16624 0.09391 -0.07233
μ [Debye] 1.07618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -700.27986362 Eh
Dispersion correction -0.00801462 Eh
Final Single Point Energy -700.23987881 Eh
Nuclear Repulsion 693.48577268 Eh
Zero point vibrational energy 0.09822349 Eh
Total enthalpy -700.13185273 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01020136 Eh
Rotational entropy 0.01411889 Eh
Translational entropy 0.01960678 Eh
Final entropy 0.04392704 Eh
Final Gibbs free energy -700.17577976 Eh

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