GENERAL INFO

Title: E086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200267
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C11H9F3O2
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C3 1.439628
O1 C2 1.348284
C2 C5 1.523408
C2 O9 1.201195
C3 C4 1.513186
C3 H10 1.101843
C3 H8 1.096680
C4 C5 1.526284
C4 H7 1.101428
C4 H11 1.096884
C5 C12 1.499344
C5 H6 1.105730
C12 C13 1.400605
C12 C14 1.400298
C13 C15 1.391355
C13 H18 1.093734
C14 C16 1.390582
C14 H19 1.093077
C15 C17 1.395751
C15 H20 1.091214
C16 C17 1.397339
C16 H21 1.092884
C17 C22 1.496552
C22 F25 1.348304
C22 F24 1.347008
C22 F23 1.340041

Solvation input

CPCM Dielectric -0.01859904Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000
F 1.7300

Total SCF energy

Value Units
Total Energy -874.71012712 Eh
Nuclear Repulsion 1093.51223762 Eh
Electronic Energy -1968.22236473 Eh
One Electron Energy -3370.39426224 Eh
Two Electron Energy 1402.17189751 Eh
Potential Energy -1746.95459235 Eh
Kinetic Energy 872.24446524 Eh
Virial Ratio 2.00282680

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.46555 -24.99409 1.47147
y 6.83151 -4.66573 2.16577
z 2.22857 -1.39955 0.82902
μ [Debye] 6.98096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -874.71012712 Eh
Final Single Point Energy -874.71012712
CPCM Dielectric -0.01859904 Eh
Nuclear Repulsion 1093.51223762 Eh

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