GENERAL INFO

Title: Acrinathrin_CONF96_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453227
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 1.332792
F2 C30 1.329960
F3 C30 1.332756
F4 C31 1.332607
F5 C31 1.331248
F6 C31 1.331020
O7 C19 1.337556
O7 C21 1.423743
O8 C19 1.204419
O9 C26 1.403424
O9 C22 1.358997
O10 C22 1.202757
O11 C28 1.361859
O11 C33 1.371151
N12 C24 1.147901
C13 C17 1.509589
C13 C15 1.509844
C13 C16 1.509754
C13 C14 1.509057
C14 H39 1.080249
C14 C18 1.462172
C14 C15 1.528268
C15 H40 1.083706
C15 C19 1.475002
C16 H42 1.091490
C16 H41 1.090477
C16 H43 1.091711
C17 H44 1.090583
C17 H45 1.085674
C17 H46 1.090693
C18 H47 1.081149
C18 C20 1.341333
C20 C22 1.459157
C20 H48 1.081659
C21 H49 1.094431
C21 C23 1.509641
C21 C24 1.464221
C23 C25 1.390229
C23 C27 1.386104
C25 H50 1.084236
C25 C28 1.387770
C26 C31 1.529280
C26 H51 1.096418
C26 C30 1.529835
C27 C29 1.387519
C27 H52 1.082319
C28 C32 1.390486
C29 C32 1.384013
C29 H53 1.081866
C32 H54 1.082777
C33 C35 1.389526
C33 C34 1.386342
C34 C36 1.388052
C34 H55 1.082864
C35 C37 1.386904
C35 H56 1.083237
C36 C38 1.387269
C36 H57 1.082373
C37 C38 1.388866
C37 H58 1.082298
C38 H59 1.080702

Solvation input

CPCM Dielectric -0.03901811Eh

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 -2033.58726173 Eh
Nuclear Repulsion 4423.53863700 Eh
Electronic Energy -6457.12589872 Eh
One Electron Energy -11592.65891368 Eh
Two Electron Energy 5135.53301496 Eh
Potential Energy -4059.37422705 Eh
Kinetic Energy 2025.78696532 Eh
Virial Ratio 2.00385050
Dispersion correction -0.035884324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.39866 59.66128 -0.73738
y 1.02771 0.02096 1.04867
z -3.70985 3.06323 -0.64662
μ [Debye] 3.64955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58726173 Eh
Final Single Point Energy -2033.62314605
CPCM Dielectric -0.03901811 Eh
Nuclear Repulsion 4423.538637 Eh
Dispersion correction -0.035884324 Eh

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