GENERAL INFO

Title: Se_29_P_1_29_F_P_1_29_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488019
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8F2N2Se
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
F1 Se2 1.800970
Se2 N9 1.825001
Se2 F8 1.801268
Se2 N3 1.823322
N3 C7 1.384619
N3 C4 1.380958
C4 C5 1.359242
C4 H14 1.074310
C5 H15 1.077620
C5 C6 1.422339
C6 H16 1.077551
C6 C7 1.358793
C7 H17 1.074452
N9 C13 1.380605
N9 C10 1.384468
C10 H18 1.074716
C10 C11 1.359115
C11 H19 1.077707
C11 C12 1.422019
C12 C13 1.359600
C12 H20 1.077743
C13 H21 1.074472

Total SCF energy

Value Units
Total Energy -3018.05837912 Eh
Nuclear Repulsion 1266.78524986 Eh
Electronic Energy -4284.84362897 Eh
One Electron Energy -6706.93940890 Eh
Two Electron Energy 2422.09577993 Eh
Potential Energy -6033.02075956 Eh
Kinetic Energy 3014.96238044 Eh
Virial Ratio 2.00102688
MP2 Energy -3019.48968957 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.92796 0.93022 0.00226
y 20.12661 -20.08145 0.04515
z -4.70334 4.69104 -0.01230
μ [Debye] 0.11909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3018.05837912 Eh
Dispersion correction -0.01873699 Eh
Final Single Point Energy -3019.50842656 Eh
Nuclear Repulsion 1266.78524986 Eh
MP2 Energy -3019.48968957 Eh

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