GENERAL INFO

Title: C_10_P_1_10_F_P_1_10_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486794
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H5F3
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
F1 C2 1.337424
C2 F3 1.338978
C2 F4 1.336144
C2 C5 1.499062
C5 C6 1.389799
C5 C10 1.389163
C6 C7 1.385176
C6 H11 1.081600
C7 C8 1.386884
C7 H12 1.081555
C8 H13 1.081965
C8 C9 1.386293
C9 C10 1.386426
C9 H14 1.081694
C10 H15 1.081317

Total SCF energy

Value Units
Total Energy -568.16178205 Eh
Nuclear Repulsion 530.03434568 Eh
Electronic Energy -1098.19612773 Eh
One Electron Energy -1833.04396636 Eh
Two Electron Energy 734.84783863 Eh
Potential Energy -1132.66055026 Eh
Kinetic Energy 564.49876822 Eh
Virial Ratio 2.00648897

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.63302 -13.57613 1.05688
y 1.05970 -0.98860 0.07111
z -0.49386 0.44286 -0.05100
μ [Debye] 2.69558

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -568.16178205 Eh
Dispersion correction -0.00808652 Eh
Final Single Point Energy -568.13396828 Eh
Nuclear Repulsion 530.03434568 Eh

Report data Creative Commons License
This HTML file Creative Commons License