GENERAL INFO

Title: Se_28_P_1_28_F_P_1_28_F_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488005
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H4F4N2Se
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 1.349944
N2 F3 1.375438
N2 Se4 1.977441
Se4 N7 1.811376
Se4 F5 1.793182
Se4 F6 1.791299
N7 C11 1.386401
N7 C8 1.388162
C8 C9 1.356920
C8 H12 1.073996
C9 H13 1.077511
C9 C10 1.423274
C10 H14 1.077678
C10 C11 1.357109
C11 H15 1.073420

Total SCF energy

Value Units
Total Energy -3062.63797065 Eh
Nuclear Repulsion 1105.89619310 Eh
Electronic Energy -4168.53416375 Eh
One Electron Energy -6457.78579096 Eh
Two Electron Energy 2289.25162721 Eh
Potential Energy -6119.43252052 Eh
Kinetic Energy 3056.79454987 Eh
Virial Ratio 2.00191162

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.20474 -18.73653 0.46820
y -6.43681 6.60697 0.17016
z 7.61546 -7.87439 -0.25893
μ [Debye] 1.42707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3062.63797065 Eh
Dispersion correction -0.00862137 Eh
Final Single Point Energy -3062.59813084 Eh
Nuclear Repulsion 1105.8961931 Eh
Zero point vibrational energy 0.0895933 Eh
Total enthalpy -3062.49682634 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01372326 Eh
Rotational entropy 0.0145643 Eh
Translational entropy 0.02008158 Eh
Final entropy 0.04836914 Eh
Final Gibbs free energy -3062.54519548 Eh

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