GENERAL INFO

Title: Se_32_P_1_32_F_P_1_32_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488067
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2Se
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 1.816621
Se2 N10 1.835083
Se2 F9 1.815994
Se2 N3 1.835759
N3 C4 1.405437
N3 C8 1.401919
C4 C5 1.328417
C4 H16 1.079742
C5 H17 1.081964
C5 C6 1.496702
C6 H19 1.097170
C6 C7 1.496731
C6 H18 1.096338
C7 C8 1.328593
C7 H20 1.081821
C8 H21 1.079400
N10 C15 1.406206
N10 C11 1.402294
C11 C12 1.328363
C11 H22 1.079480
C12 H23 1.081778
C12 C13 1.496712
C13 C14 1.496465
C13 H24 1.095788
C13 H25 1.097318
C14 C15 1.328268
C14 H26 1.081897
C15 H27 1.079287

Total SCF energy

Value Units
Total Energy -3096.39331237 Eh
Nuclear Repulsion 1529.20909497 Eh
Electronic Energy -4625.60240734 Eh
One Electron Energy -7336.46679975 Eh
Two Electron Energy 2710.86439240 Eh
Potential Energy -6189.48570146 Eh
Kinetic Energy 3093.09238908 Eh
Virial Ratio 2.00106719
MP2 Energy -3098.00155981 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.25809 -0.23886 0.01923
y 22.24728 -21.85451 0.39277
z -5.89786 5.79225 -0.10561
μ [Debye] 1.03496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3096.39331237 Eh
Dispersion correction -0.02401942 Eh
Final Single Point Energy -3098.02557923 Eh
Nuclear Repulsion 1529.20909497 Eh
MP2 Energy -3098.00155981 Eh

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