GENERAL INFO

Title: Acrinathrin_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453094
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C26H21F6NO5
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C30 1.332695
F2 C30 1.330953
F3 C30 1.330998
F4 C31 1.332052
F5 C31 1.330562
F6 C31 1.334635
O7 C21 1.428038
O7 C19 1.344237
O8 C19 1.204435
O9 C26 1.403922
O9 C22 1.359726
O10 C22 1.202655
O11 C33 1.370425
O11 C28 1.364498
N12 C24 1.148303
C13 C16 1.509360
C13 C17 1.509149
C13 C14 1.507594
C13 C15 1.510214
C14 C18 1.462346
C14 H39 1.080575
C14 C15 1.529593
C15 H40 1.083344
C15 C19 1.473324
C16 H41 1.091382
C16 H43 1.090305
C16 H42 1.091646
C17 H44 1.091556
C17 H45 1.086035
C17 H46 1.091867
C18 H47 1.082198
C18 C20 1.341476
C20 H48 1.082140
C20 C22 1.460276
C21 C24 1.462944
C21 H49 1.094363
C21 C23 1.508988
C23 C25 1.387023
C23 C27 1.391400
C25 H50 1.082818
C25 C28 1.389084
C26 C30 1.529718
C26 H51 1.096178
C26 C31 1.529793
C27 C29 1.385404
C27 H52 1.083299
C28 C32 1.386633
C29 H53 1.082091
C29 C32 1.387460
C32 H54 1.082718
C33 C35 1.387637
C33 C34 1.390640
C34 H55 1.083112
C34 C36 1.387351
C35 C37 1.387734
C35 H56 1.083170
C36 H57 1.082869
C36 C38 1.388771
C37 C38 1.388382
C37 H58 1.082551
C38 H59 1.082082

Solvation input

CPCM Dielectric -0.03664349Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2033.59015920 Eh
Nuclear Repulsion 4136.66990807 Eh
Electronic Energy -6170.26006728 Eh
One Electron Energy -11019.22224024 Eh
Two Electron Energy 4848.96217296 Eh
Potential Energy -4059.33063215 Eh
Kinetic Energy 2025.74047294 Eh
Virial Ratio 2.00387497
Dispersion correction -0.031334671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.39928 66.08159 -0.31769
y -35.89420 35.64770 -0.24650
z 35.04661 -33.09378 1.95283
μ [Debye] 5.06784

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.5901592 Eh
Final Single Point Energy -2033.62149388
CPCM Dielectric -0.03664349 Eh
Nuclear Repulsion 4136.66990807 Eh
Dispersion correction -0.031334671 Eh

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