Title: explsolv_alc6f5
Browse item: https://iochem.udg.edu:443/browse/handle/100/5304
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C25H8AlF15
Calculation type: Geometry optimization
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Al1 C2 1.995205
Al1 C13 1.994419
Al1 C24 1.985713
C2 C4 1.393428
C2 C3 1.390549
C3 C5 1.394738
C3 F8 1.363597
C4 C6 1.393175
C4 F9 1.360292
C5 C7 1.395693
C5 F10 1.346434
C6 C7 1.396026
C6 F11 1.345459
C7 F12 1.341561
C13 C14 1.393603
C13 C15 1.390883
C14 C16 1.393431
C14 F19 1.359285
C15 C17 1.394407
C15 F20 1.363719
C16 C18 1.395976
C16 F21 1.345464
C17 C18 1.395719
C17 F22 1.346487
C18 F23 1.341667
C24 C26 1.392132
C24 C25 1.391941
C25 C27 1.394045
C25 F30 1.358639
C26 C28 1.393950
C26 F31 1.358562
C27 C29 1.395623
C27 F32 1.346363
C28 C29 1.395671
C28 F33 1.346447
C29 F34 1.342135
H35 C45 1.091125
C36 C40 1.500278
C36 H39 1.101729
C36 H37 1.098034
C36 H38 1.097531
C40 C45 1.406072
C40 C41 1.405610
C41 C42 1.390807
C41 H46 1.091043
C42 C43 1.412992
C42 H47 1.089705
C43 C44 1.413115
C43 H48 1.092370
C44 C45 1.390514
C44 H49 1.089902

Solvation input

CPCM Dielectric -0.00914662Eh

Parameters:

Epsilon 2.4000
Refrac 1.4970
Epsilon function type CPCM

Radii (Å):

Al 2.2080
C 2.0400
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -2698.53617358 Eh
Nuclear Repulsion 5167.62574346 Eh
Electronic Energy -7866.16191704 Eh
One Electron Energy -14020.29459794 Eh
Two Electron Energy 6154.13268090 Eh
Potential Energy -5387.44974063 Eh
Kinetic Energy 2688.91356705 Eh
Virial Ratio 2.00357862

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 11.00208 -10.13553 0.86655
y -35.87494 33.05397 -2.82097
z -5.27699 5.14233 -0.13466
μ [Debye] 7.50881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2698.53617358 Eh
CPCM Dielectric -0.00914662 Eh
Nuclear Repulsion 5167.62574346 Eh

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