Title: explsolv_bc6f5
Browse item: https://iochem.udg.edu:443/browse/handle/100/5303
Program: Orca 5.0.4 - RELEASE
Author: Martins, Frederico
Formula: C25H8BF15
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
B1 C13 1.565851
B1 C2 1.564520
B1 C24 1.556592
C2 C4 1.403508
C2 C3 1.401827
C3 C5 1.391178
C3 F8 1.348577
C4 C6 1.392540
C4 F9 1.349575
C5 C7 1.396754
C5 F10 1.342477
C6 C7 1.396376
C6 F11 1.342386
C7 F12 1.337011
C13 C14 1.402768
C13 C15 1.402753
C14 C16 1.391781
C14 F19 1.349755
C15 C17 1.392169
C15 F20 1.350229
C16 C18 1.396758
C16 F21 1.342348
C17 C18 1.396337
C17 F22 1.342469
C18 F23 1.337282
C24 C25 1.407036
C24 C26 1.406993
C25 C27 1.390522
C25 F30 1.348527
C26 C28 1.389758
C26 F31 1.348396
C27 C29 1.395239
C27 F32 1.342115
C28 C29 1.395512
C28 F33 1.341108
C29 F34 1.334844
H35 C45 1.092366
C36 C40 1.506647
C36 H38 1.102130
C36 H37 1.098554
C36 H39 1.098430
C40 C45 1.403680
C40 C41 1.403092
C41 C42 1.397079
C41 H46 1.092488
C42 C43 1.397415
C42 H47 1.090432
C43 C44 1.397756
C43 H48 1.090241
C44 C45 1.396934
C44 H49 1.091419

Solvation input

CPCM Dielectric -0.00824592Eh

Parameters:

Epsilon 2.4000
Refrac 1.4970
Epsilon function type CPCM

Radii (Å):

B 2.3040
C 2.0400
F 1.7640
H 1.3200

Total SCF energy

Value Units
Total Energy -2480.78339420 Eh
Nuclear Repulsion 5139.52708223 Eh
Electronic Energy -7620.31047643 Eh
One Electron Energy -13660.78590700 Eh
Two Electron Energy 6040.47543057 Eh
Potential Energy -4951.40351416 Eh
Kinetic Energy 2470.62011995 Eh
Virial Ratio 2.00411365

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 18.37495 -18.23305 0.14191
y -48.22743 47.82707 -0.40036
z -15.75651 15.44873 -0.30778
μ [Debye] 1.33329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2480.7833942 Eh
CPCM Dielectric -0.00824592 Eh
Nuclear Repulsion 5139.52708223 Eh

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