GENERAL INFO

Title: Se_24_P_1_24_F_P_1_24_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487958
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12F2N2Se
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 Se2 1.836579
N1 C12 1.416180
N1 H18 1.015789
Se2 N5 1.812154
Se2 F4 1.797064
Se2 F3 1.833838
N5 H19 1.010714
N5 C6 1.407307
C6 C11 1.392850
C6 C7 1.391217
C7 H20 1.083562
C7 C8 1.386595
C8 H21 1.081970
C8 C9 1.385616
C9 C10 1.388533
C9 H22 1.081785
C10 C11 1.383677
C10 H23 1.082087
C11 H24 1.080933
C12 C13 1.392765
C12 C17 1.392602
C13 C14 1.385362
C13 H25 1.079645
C14 H26 1.082012
C14 C15 1.387377
C15 H27 1.081499
C15 C16 1.386349
C16 C17 1.385442
C16 H28 1.081877
C17 H29 1.083652

Total SCF energy

Value Units
Total Energy -3172.49421741 Eh
Nuclear Repulsion 1670.56693417 Eh
Electronic Energy -4843.06115158 Eh
One Electron Energy -7721.02986754 Eh
Two Electron Energy 2877.96871596 Eh
Potential Energy -6337.66899688 Eh
Kinetic Energy 3165.17477947 Eh
Virial Ratio 2.00231249

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63920 -1.61163 0.02757
y 14.76736 -14.91699 -0.14963
z 16.58015 -16.46746 0.11269
μ [Debye] 0.48126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3172.49421741 Eh
Dispersion correction -0.02035536 Eh
Final Single Point Energy -3172.45019044 Eh
Nuclear Repulsion 1670.56693417 Eh

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