GENERAL INFO

Title: C_33_P_1_33_F_1_P_1_33_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487091
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C13H8F
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 C2 1.283288
C2 C10 1.416056
C2 C3 1.415907
C3 C8 1.389531
C3 C4 1.415096
C4 C5 1.365434
C4 C9 1.480146
C5 C6 1.408760
C5 H15 1.081456
C6 C7 1.387022
C6 H16 1.081888
C7 C8 1.390162
C7 H17 1.080374
C8 H18 1.082061
C9 C14 1.365517
C9 C10 1.415069
C10 C11 1.389445
C11 C12 1.390208
C11 H19 1.082018
C12 H20 1.080367
C12 C13 1.386984
C13 C14 1.408672
C13 H21 1.081931
C14 H22 1.081514

Total SCF energy

Value Units
Total Energy -598.48447318 Eh
Nuclear Repulsion 796.25861147 Eh
Electronic Energy -1394.74308464 Eh
One Electron Energy -2376.14940225 Eh
Two Electron Energy 981.40631761 Eh
Potential Energy -1192.66497075 Eh
Kinetic Energy 594.18049757 Eh
Virial Ratio 2.00724355

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.46259 0.43460 -0.02799
y -7.82068 7.35109 -0.46958
z -1.34447 1.25865 -0.08582
μ [Debye] 1.21544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -598.48447318 Eh
Dispersion correction -0.01534482 Eh
Final Single Point Energy -598.47103786 Eh
Nuclear Repulsion 796.25861147 Eh

Report data Creative Commons License
This HTML file Creative Commons License