GENERAL INFO

Title: Se_11_P_1_11_F_1_P_1_11_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487787
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4Se
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 1

Bond distances

Atom1 Atom2 Distance
F1 Se2 1.710484
Se2 C3 2.028665
Se2 C7 1.858222
C3 F4 1.307417
C3 F5 1.307136
C3 F6 1.310019
C7 C8 1.399154
C7 C12 1.399991
C8 H13 1.080278
C8 C9 1.379420
C9 C10 1.393443
C9 H14 1.081063
C10 H15 1.081761
C10 C11 1.387244
C11 H16 1.080755
C11 C12 1.383547
C12 H17 1.083874

Total SCF energy

Value Units
Total Energy -3067.93081687 Eh
Nuclear Repulsion 1137.41047460 Eh
Electronic Energy -4205.34129147 Eh
One Electron Energy -6504.20559087 Eh
Two Electron Energy 2298.86429940 Eh
Potential Energy -6129.88652867 Eh
Kinetic Energy 3061.95571180 Eh
Virial Ratio 2.00195140

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.91117 24.33159 -1.57958
y 1.89609 -2.46338 -0.56729
z 8.25385 -8.18007 0.07378
μ [Debye] 4.27017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3067.93081687 Eh
Dispersion correction -0.01040904 Eh
Final Single Point Energy -3067.8967095 Eh
Nuclear Repulsion 1137.4104746 Eh

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