GENERAL INFO

Title: Se_24_P_1_24_F_P_1_24_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487959
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12F2N2Se
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
N1 Se2 1.836579
N1 C12 1.416180
N1 H18 1.015789
Se2 N5 1.812153
Se2 F4 1.797064
Se2 F3 1.833840
N5 H19 1.010715
N5 C6 1.407307
C6 C11 1.392850
C6 C7 1.391217
C7 H20 1.083562
C7 C8 1.386595
C8 H21 1.081971
C8 C9 1.385615
C9 C10 1.388534
C9 H22 1.081784
C10 C11 1.383676
C10 H23 1.082087
C11 H24 1.080934
C12 C13 1.392766
C12 C17 1.392602
C13 C14 1.385362
C13 H25 1.079645
C14 H26 1.082012
C14 C15 1.387377
C15 H27 1.081498
C15 C16 1.386350
C16 C17 1.385442
C16 H28 1.081876
C17 H29 1.083652

Total SCF energy

Value Units
Total Energy -3172.48037214 Eh
Nuclear Repulsion 1673.39307528 Eh
Electronic Energy -4845.87344742 Eh
One Electron Energy -7726.66242374 Eh
Two Electron Energy 2880.78897631 Eh
Potential Energy -6341.45258407 Eh
Kinetic Energy 3168.97221193 Eh
Virial Ratio 2.00110703
MP2 Energy -3174.23971197 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.63920 -1.62869 0.01051
y 14.76736 -14.78038 -0.01302
z 16.58015 -16.39260 0.18755
μ [Debye] 0.47861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3172.48037214 Eh
Dispersion correction -0.02591111 Eh
Final Single Point Energy -3174.26562308 Eh
Nuclear Repulsion 1673.39307528 Eh
MP2 Energy -3174.23971197 Eh

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