GENERAL INFO

Title: Se_34_P_1_34_F_1_P_1_34_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488088
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FOSe
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 1.731004
Se2 C3 1.846566
Se2 C11 1.846670
C3 C8 1.403103
C3 C4 1.397891
C4 C5 1.390050
C4 O9 1.342479
C5 H16 1.081772
C5 C6 1.379161
C6 C7 1.396565
C6 H17 1.081424
C7 C8 1.373665
C7 H18 1.080268
C8 H19 1.083239
O9 C10 1.342399
C10 C11 1.397607
C10 C15 1.390156
C11 C12 1.402885
C12 C13 1.373775
C12 H20 1.083273
C13 H21 1.080282
C13 C14 1.396509
C14 C15 1.379130
C14 H22 1.081390
C15 H23 1.081765

Total SCF energy

Value Units
Total Energy -3036.02136617 Eh
Nuclear Repulsion 1372.94099509 Eh
Electronic Energy -4408.96236126 Eh
One Electron Energy -6917.56026880 Eh
Two Electron Energy 2508.59790755 Eh
Potential Energy -6068.87437722 Eh
Kinetic Energy 3032.85301105 Eh
Virial Ratio 2.00104468
MP2 Energy -3037.51501543 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.10005 3.05856 -0.04149
y -21.82942 21.37006 -0.45936
z -3.73465 2.78315 -0.95150
μ [Debye] 2.68769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3036.02136617 Eh
Dispersion correction -0.02424121 Eh
Final Single Point Energy -3037.53925664 Eh
Nuclear Repulsion 1372.94099509 Eh
MP2 Energy -3037.51501543 Eh

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