GENERAL INFO

Title: Se_33_P_1_33_F_P_1_33_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488079
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2Se
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 1.829470
Se2 C4 1.904690
Se2 F3 1.828195
Se2 C11 1.904788
C4 C9 1.375962
C4 C5 1.394004
C5 C6 1.387283
C5 C10 1.465139
C6 H16 1.082416
C6 C7 1.387839
C7 C8 1.386847
C7 H17 1.081642
C8 H18 1.081401
C8 C9 1.390542
C9 H19 1.081650
C10 C15 1.387251
C10 C11 1.394128
C11 C12 1.375950
C12 C13 1.390599
C12 H20 1.081641
C13 H21 1.081414
C13 C14 1.386882
C14 C15 1.387825
C14 H22 1.081640
C15 H23 1.082371

Total SCF energy

Value Units
Total Energy -3060.87909539 Eh
Nuclear Repulsion 1416.36581227 Eh
Electronic Energy -4477.24490766 Eh
One Electron Energy -7063.30513185 Eh
Two Electron Energy 2586.06022419 Eh
Potential Energy -6118.67772591 Eh
Kinetic Energy 3057.79863052 Eh
Virial Ratio 2.00100741
MP2 Energy -3062.40874796 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.35660 -0.34367 0.01293
y -28.11806 26.95445 -1.16361
z -1.37880 1.31927 -0.05953
μ [Debye] 2.96170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3060.87909539 Eh
Dispersion correction -0.02482961 Eh
Final Single Point Energy -3062.43357758 Eh
Nuclear Repulsion 1416.36581227 Eh
MP2 Energy -3062.40874796 Eh

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