GENERAL INFO

Title: Se_23_P_1_23_F_P_1_23_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487946
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8F2N2Se
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 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.011630
N1 H13 1.011363
N1 Se2 1.793895
Se2 N5 1.843087
Se2 F3 1.827843
Se2 F4 1.803718
N5 C6 1.418092
N5 H14 1.013712
C6 C7 1.390418
C6 C11 1.392240
C7 H15 1.080065
C7 C8 1.384899
C8 C9 1.387860
C8 H16 1.081946
C9 H17 1.081659
C9 C10 1.386298
C10 H18 1.081926
C10 C11 1.385899
C11 H19 1.084047

Total SCF energy

Value Units
Total Energy -2941.95588547 Eh
Nuclear Repulsion 1005.26414966 Eh
Electronic Energy -3947.22003513 Eh
One Electron Energy -6085.12332785 Eh
Two Electron Energy 2137.90329272 Eh
Potential Energy -5878.43292231 Eh
Kinetic Energy 2936.47703684 Eh
Virial Ratio 2.00186579

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.96276 26.51202 -0.45074
y -3.66296 3.48166 -0.18130
z -1.78486 1.38312 -0.40174
μ [Debye] 1.60239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2941.95588547 Eh
Dispersion correction -0.01164745 Eh
Final Single Point Energy -2941.91681723 Eh
Nuclear Repulsion 1005.26414966 Eh

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