GENERAL INFO

Title: C_4_P_1_4_F_P_1_4_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487215
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H6F2
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
C1 C4 1.494567
C1 H10 1.094095
C1 F2 1.358724
C1 F3 1.357938
C4 C9 1.391959
C4 C5 1.386202
C5 C6 1.388110
C5 H11 1.083632
C6 C7 1.384797
C6 H12 1.081697
C7 H13 1.082003
C7 C8 1.389633
C8 C9 1.383613
C8 H14 1.081850
C9 H15 1.082298

Total SCF energy

Value Units
Total Energy -468.92997119 Eh
Nuclear Repulsion 427.03608694 Eh
Electronic Energy -895.96605813 Eh
One Electron Energy -1489.37850077 Eh
Two Electron Energy 593.41244264 Eh
Potential Energy -936.78456834 Eh
Kinetic Energy 467.85459714 Eh
Virial Ratio 2.00229852
MP2 Energy -469.7703933 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.40437 9.54374 -0.86063
y -2.16139 1.63814 -0.52325
z 0.95461 -0.85701 0.09760
μ [Debye] 2.57211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -468.92997119 Eh
Dispersion correction -0.00963275 Eh
Final Single Point Energy -469.78002605 Eh
Nuclear Repulsion 427.03608694 Eh
MP2 Energy -469.7703933 Eh

Report data Creative Commons License
This HTML file Creative Commons License