GENERAL INFO

Title: Se_11_P_1_11_F_1_P_1_11_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487788
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F4Se
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 1.710484
Se2 C3 2.028664
Se2 C7 1.858223
C3 F4 1.307417
C3 F5 1.307137
C3 F6 1.310019
C7 C8 1.399154
C7 C12 1.399990
C8 H13 1.080278
C8 C9 1.379419
C9 C10 1.393444
C9 H14 1.081063
C10 H15 1.081761
C10 C11 1.387243
C11 H16 1.080755
C11 C12 1.383547
C12 H17 1.083875

Total SCF energy

Value Units
Total Energy -3068.20039952 Eh
Nuclear Repulsion 1137.69144421 Eh
Electronic Energy -4205.89184373 Eh
One Electron Energy -6505.61543932 Eh
Two Electron Energy 2299.72359558 Eh
Potential Energy -6133.31806691 Eh
Kinetic Energy 3065.11766739 Eh
Virial Ratio 2.00100575
MP2 Energy -3069.56516179 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.91117 24.17645 -1.73472
y 1.89609 -2.55746 -0.66137
z 8.25385 -8.24614 0.00771
μ [Debye] 4.71894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3068.20039952 Eh
Dispersion correction -0.01504517 Eh
Final Single Point Energy -3069.58020696 Eh
Nuclear Repulsion 1137.69144421 Eh
MP2 Energy -3069.56516179 Eh

Report data Creative Commons License
This HTML file Creative Commons License