GENERAL INFO

Title: Se_33_P_1_33_F_1_P_1_33_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488076
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8FSe
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 1.719340
Se2 C10 1.877082
Se2 C3 1.877904
C3 C8 1.383114
C3 C4 1.400407
C4 C5 1.381516
C4 C9 1.465712
C5 H15 1.081714
C5 C6 1.392932
C6 C7 1.387644
C6 H16 1.081480
C7 C8 1.389177
C7 H17 1.080684
C8 H18 1.082140
C9 C14 1.381466
C9 C10 1.398870
C10 C11 1.381617
C11 C12 1.389312
C11 H19 1.082140
C12 H20 1.080584
C12 C13 1.387417
C13 C14 1.392923
C13 H21 1.081293
C14 H22 1.081624

Total SCF energy

Value Units
Total Energy -2960.95825868 Eh
Nuclear Repulsion 1217.80116862 Eh
Electronic Energy -4178.75942730 Eh
One Electron Energy -6505.85129170 Eh
Two Electron Energy 2327.09186440 Eh
Potential Energy -5918.91443618 Eh
Kinetic Energy 2957.95617750 Eh
Virial Ratio 2.00101492
MP2 Energy -2962.33071891 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.31386 2.22992 -0.08394
y -26.31696 25.38177 -0.93519
z -5.79304 6.27311 0.48007
μ [Debye] 2.68049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2960.95825868 Eh
Dispersion correction -0.02361342 Eh
Final Single Point Energy -2962.35433232 Eh
Nuclear Repulsion 1217.80116862 Eh
MP2 Energy -2962.33071891 Eh

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