GENERAL INFO

Title: Se_32_P_1_32_F_1_P_1_32_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488064
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12FN2Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.728314
Se2 N3 1.827728
Se2 N9 1.736867
N3 C4 1.427121
N3 C8 1.428850
C4 H15 1.080063
C4 C5 1.327253
C5 H16 1.081959
C5 C6 1.493186
C6 H18 1.093237
C6 H17 1.096551
C6 C7 1.492730
C7 C8 1.326785
C7 H19 1.082063
C8 H20 1.082130
N9 C14 1.420283
N9 C10 1.424265
C10 H21 1.082279
C10 C11 1.323512
C11 C12 1.491605
C11 H22 1.081379
C12 H24 1.095550
C12 C13 1.490993
C12 H23 1.094797
C13 C14 1.325991
C13 H25 1.081643
C14 H26 1.079724

Total SCF energy

Value Units
Total Energy -2996.46395578 Eh
Nuclear Repulsion 1330.38801182 Eh
Electronic Energy -4326.85196760 Eh
One Electron Energy -6778.29818739 Eh
Two Electron Energy 2451.44621979 Eh
Potential Energy -5989.75063555 Eh
Kinetic Energy 2993.28667977 Eh
Virial Ratio 2.00106147
MP2 Energy -2997.91974402 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.35505 -0.51454 -0.15948
y 8.58452 -7.60649 0.97803
z -21.07932 20.72326 -0.35606
μ [Debye] 2.67645

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2996.46395578 Eh
Dispersion correction -0.02314121 Eh
Final Single Point Energy -2997.94288523 Eh
Nuclear Repulsion 1330.38801182 Eh
MP2 Energy -2997.91974402 Eh

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