GENERAL INFO

Title: Se_5_P_1_5_F_P_1_5_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488210
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8F2Se
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H11 1.089061
C1 H12 1.086913
C1 Se2 1.945606
C1 H13 1.086389
Se2 F4 1.838687
Se2 C5 1.938966
Se2 F3 1.836135
C5 C6 1.388921
C5 C10 1.389734
C6 H14 1.078860
C6 C7 1.387636
C7 C8 1.385610
C7 H15 1.081830
C8 C9 1.386092
C8 H16 1.082070
C9 C10 1.386912
C9 H17 1.082000
C10 H18 1.079049

Total SCF energy

Value Units
Total Energy -2870.71782881 Eh
Nuclear Repulsion 879.56687149 Eh
Electronic Energy -3750.28470030 Eh
One Electron Energy -5737.61485924 Eh
Two Electron Energy 1987.33015894 Eh
Potential Energy -5736.37857533 Eh
Kinetic Energy 2865.66074653 Eh
Virial Ratio 2.00176472

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.89294 18.42035 -0.47260
y 9.79082 -9.22574 0.56509
z 10.33509 -9.74090 0.59419
μ [Debye] 2.40564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2870.71782881 Eh
Dispersion correction -0.01097555 Eh
Final Single Point Energy -2870.68693174 Eh
Nuclear Repulsion 879.56687149 Eh

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