GENERAL INFO

Title: Se_31_R_1_31_R_1_31_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488060
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
F1 N2 1.342461
N2 F3 1.342315
N2 Se4 1.940765
Se4 N5 1.865783
N5 C10 1.360030
N5 C6 1.368226
C6 C7 1.366857
C6 H11 1.084230
C7 C8 1.448516
C7 H12 1.084717
C8 C9 1.446050
C8 H13 1.115487
C8 H14 1.115582
C9 C10 1.372962
C9 H15 1.084806
C10 H16 1.080716

Total SCF energy

Value Units
Total Energy -2901.80105405 Eh
Nuclear Repulsion 844.97151434 Eh
Electronic Energy -3746.77256839 Eh
One Electron Energy -5674.19541344 Eh
Two Electron Energy 1927.42284505 Eh
Potential Energy -5798.70619011 Eh
Kinetic Energy 2896.90513606 Eh
Virial Ratio 2.00169005

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -29.48582 23.69808 -5.78774
y -0.00388 -0.96309 -0.96697
z 8.22142 -7.81787 0.40355
μ [Debye] 14.95040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2901.80105405 Eh
Dispersion correction -0.00922812 Eh
Final Single Point Energy -2901.77367128 Eh
Nuclear Repulsion 844.97151434 Eh

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