GENERAL INFO

Title: Se_14_P_1_14_F_P_1_14_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487827
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8F2N2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H9 1.085800
C1 H10 1.089207
C1 H8 1.093102
C1 N2 1.452942
N2 Se3 1.807927
N2 H11 1.011868
Se3 N6 1.820156
Se3 F4 1.824352
Se3 F5 1.815031
N6 H12 1.010270
N6 C7 1.451615
C7 H14 1.085516
C7 H13 1.089505
C7 H15 1.093727

Total SCF energy

Value Units
Total Energy -2790.11298957 Eh
Nuclear Repulsion 677.56266179 Eh
Electronic Energy -3467.67565137 Eh
One Electron Energy -5228.01844230 Eh
Two Electron Energy 1760.34279094 Eh
Potential Energy -5577.70438433 Eh
Kinetic Energy 2787.59139475 Eh
Virial Ratio 2.00090458
MP2 Energy -2791.07593889 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.85593 -0.49663 0.35931
y -15.08153 14.37473 -0.70681
z -0.68986 0.53931 -0.15055
μ [Debye] 2.05138

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2790.11298957 Eh
Dispersion correction -0.00929137 Eh
Final Single Point Energy -2791.08523026 Eh
Nuclear Repulsion 677.56266179 Eh
MP2 Energy -2791.07593889 Eh

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