GENERAL INFO

Title: Se_6_P_1_6_F_1_P_1_6_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488220
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10FSe
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 1.720985
Se2 C3 1.869021
Se2 C9 1.892677
C3 C8 1.394645
C3 C4 1.396134
C4 H15 1.082284
C4 C5 1.381069
C5 H16 1.081009
C5 C6 1.392129
C6 C7 1.387461
C6 H17 1.081625
C7 C8 1.384926
C7 H18 1.080830
C8 H19 1.083460
C9 C10 1.392277
C9 C14 1.391559
C10 H20 1.082303
C10 C11 1.384120
C11 H21 1.080948
C11 C12 1.388988
C12 C13 1.387106
C12 H22 1.081351
C13 H23 1.081018
C13 C14 1.385916
C14 H24 1.082049

Total SCF energy

Value Units
Total Energy -2962.13359712 Eh
Nuclear Repulsion 1220.47090341 Eh
Electronic Energy -4182.60450053 Eh
One Electron Energy -6512.74235288 Eh
Two Electron Energy 2330.13785235 Eh
Potential Energy -5921.20430930 Eh
Kinetic Energy 2959.07071217 Eh
Virial Ratio 2.00103508
MP2 Energy -2963.51840654 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.35831 0.54736 0.18905
y -12.81666 11.81682 -0.99984
z -20.20237 19.77353 -0.42885
μ [Debye] 2.80675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2962.13359712 Eh
Dispersion correction -0.02376187 Eh
Final Single Point Energy -2963.54216842 Eh
Nuclear Repulsion 1220.47090341 Eh
MP2 Energy -2963.51840654 Eh

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