GENERAL INFO

Title: Se_14_P_1_14_F_1_P_1_14_F_1_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487822
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8FN2Se
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
C1 N2 1.471552
C1 H8 1.086748
C1 H7 1.088551
C1 H9 1.088740
N2 Se3 1.738107
N2 H10 1.015627
Se3 N5 1.736939
Se3 F4 1.731020
N5 H11 1.014472
N5 C6 1.464724
C6 H14 1.089291
C6 H12 1.088141
C6 H13 1.086353

Total SCF energy

Value Units
Total Energy -2689.92973329 Eh
Nuclear Repulsion 529.49768644 Eh
Electronic Energy -3219.42741973 Eh
One Electron Energy -4775.23379641 Eh
Two Electron Energy 1555.80637667 Eh
Potential Energy -5376.07226957 Eh
Kinetic Energy 2686.14253628 Eh
Virial Ratio 2.00140990

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.46029 2.08629 -0.37400
y -13.21401 12.35721 -0.85680
z 2.99589 -3.31043 -0.31455
μ [Debye] 2.50714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2689.92973329 Eh
Dispersion correction -0.00622429 Eh
Final Single Point Energy -2689.90335609 Eh
Nuclear Repulsion 529.49768644 Eh
Zero point vibrational energy 0.11547281 Eh
Total enthalpy -2689.77813985 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0106019 Eh
Rotational entropy 0.01322659 Eh
Translational entropy 0.0195196 Eh
Final entropy 0.04334808 Eh
Final Gibbs free energy -2689.82148793 Eh

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