GENERAL INFO

Title: Se_27_P_1_27_F_1_P_1_27_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487990
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6FN2Se
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
N1 H10 1.015212
N1 Se2 1.735266
N1 H9 1.015706
Se2 N4 1.749671
Se2 F3 1.711785
N4 C5 1.398249
N4 C8 1.405010
C5 C6 1.351897
C5 H11 1.077936
C6 C7 1.430173
C6 H12 1.077960
C7 C8 1.349328
C7 H13 1.077440
C8 H14 1.078503

Total SCF energy

Value Units
Total Energy -2764.73635417 Eh
Nuclear Repulsion 671.34918198 Eh
Electronic Energy -3436.08553616 Eh
One Electron Energy -5156.25293233 Eh
Two Electron Energy 1720.16739617 Eh
Potential Energy -5525.13899467 Eh
Kinetic Energy 2760.40264050 Eh
Virial Ratio 2.00156996

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.95464 16.73878 0.78413
y 6.64505 -6.60773 0.03732
z 6.51946 -5.51279 1.00667
μ [Debye] 3.24479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2764.73635417 Eh
Dispersion correction -0.0076758 Eh
Final Single Point Energy -2764.71435187 Eh
Nuclear Repulsion 671.34918198 Eh
Zero point vibrational energy 0.10404747 Eh
Total enthalpy -2764.60100603 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01007163 Eh
Rotational entropy 0.01375367 Eh
Translational entropy 0.01970421 Eh
Final entropy 0.04352951 Eh
Final Gibbs free energy -2764.64453554 Eh

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