GENERAL INFO

Title: Se_17_P_1_17_F_P_1_17_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487862
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20F2N2Se
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 Se6 1.819934
N1 H14 1.018140
N1 C2 1.477713
C2 C3 1.531714
C2 C5 1.525711
C2 C4 1.529858
C3 H15 1.090813
C3 H17 1.090902
C3 H16 1.091486
C4 H19 1.090249
C4 H20 1.089704
C4 H18 1.092457
C5 H21 1.088273
C5 H23 1.090271
C5 H22 1.090450
Se6 F7 1.835534
Se6 N9 1.821179
Se6 F8 1.834138
N9 C10 1.478268
N9 H24 1.017922
C10 C11 1.525986
C10 C13 1.531293
C10 C12 1.530076
C11 H26 1.088321
C11 H25 1.090556
C11 H27 1.089490
C12 H28 1.089768
C12 H30 1.090218
C12 H29 1.092593
C13 H32 1.090801
C13 H31 1.090860
C13 H33 1.091713

Total SCF energy

Value Units
Total Energy -3025.25571745 Eh
Nuclear Repulsion 1445.40624562 Eh
Electronic Energy -4470.66196307 Eh
One Electron Energy -7074.86544535 Eh
Two Electron Energy 2604.20348228 Eh
Potential Energy -6044.06836902 Eh
Kinetic Energy 3018.81265158 Eh
Virial Ratio 2.00213430

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.57826 0.58164 0.00337
y 3.83597 -3.71965 0.11632
z 11.08267 -10.76491 0.31776
μ [Debye] 0.86013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3025.25571745 Eh
Dispersion correction -0.02064111 Eh
Final Single Point Energy -3025.20483786 Eh
Nuclear Repulsion 1445.40624562 Eh

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