GENERAL INFO

Title: Se_10_P_1_10_F_P_1_10_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487779
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H5F3Se
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 1.799628
Se2 C5 1.922098
Se2 F4 1.796039
Se2 F3 1.716849
C5 C6 1.391754
C5 C10 1.390976
C6 H11 1.078443
C6 C7 1.385271
C7 C8 1.386515
C7 H12 1.081652
C8 C9 1.385706
C8 H13 1.081860
C9 H14 1.081396
C9 C10 1.385937
C10 H15 1.078646

Total SCF energy

Value Units
Total Energy -2930.78765746 Eh
Nuclear Repulsion 900.08331139 Eh
Electronic Energy -3830.87096885 Eh
One Electron Energy -5863.39979059 Eh
Two Electron Energy 2032.52882174 Eh
Potential Energy -5858.78682618 Eh
Kinetic Energy 2927.99916872 Eh
Virial Ratio 2.00095235
MP2 Energy -2931.96448934 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.80118 26.28680 -1.51438
y -0.39027 0.57899 0.18872
z 3.35276 -3.76775 -0.41499
μ [Debye] 4.01990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2930.78765746 Eh
Dispersion correction -0.0129717 Eh
Final Single Point Energy -2931.97746104 Eh
Nuclear Repulsion 900.08331139 Eh
MP2 Energy -2931.96448934 Eh

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