GENERAL INFO

Title: Se_30_P_1_30_F_1_P_1_30_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488038
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2Se
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 Se2 1.782194
N1 H10 1.016634
N1 H11 1.015995
Se2 N4 1.741036
Se2 F3 1.733850
N4 C9 1.421042
N4 C5 1.426540
C5 C6 1.324000
C5 H12 1.082594
C6 H13 1.081526
C6 C7 1.489767
C7 H14 1.095635
C7 C8 1.489059
C7 H15 1.095008
C8 C9 1.326113
C8 H16 1.081630
C9 H17 1.078701

Total SCF energy

Value Units
Total Energy -2803.96318497 Eh
Nuclear Repulsion 774.28657133 Eh
Electronic Energy -3578.24975630 Eh
One Electron Energy -5414.21364423 Eh
Two Electron Energy 1835.96388793 Eh
Potential Energy -5603.25328455 Eh
Kinetic Energy 2799.29009958 Eh
Virial Ratio 2.00166938

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.85055 22.29082 0.44027
y 6.76778 -6.03316 0.73462
z -10.60192 9.97285 -0.62907
μ [Debye] 2.70104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2803.96318497 Eh
Dispersion correction -0.00989053 Eh
Final Single Point Energy -2803.93545268 Eh
Nuclear Repulsion 774.28657133 Eh
Zero point vibrational energy 0.13426438 Eh
Total enthalpy -2803.79088233 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01112201 Eh
Rotational entropy 0.01415225 Eh
Translational entropy 0.01981045 Eh
Final entropy 0.04508471 Eh
Final Gibbs free energy -2803.83596704 Eh

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