GENERAL INFO

Title: Acrinathrin_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453205
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 1.334883
F2 C30 1.329867
F3 C30 1.332299
F4 C31 1.332827
F5 C31 1.331447
F6 C31 1.332744
O7 C19 1.350823
O7 C21 1.410320
O8 C19 1.202416
O9 C22 1.358111
O9 C26 1.403994
O10 C22 1.201393
O11 C33 1.371052
O11 C28 1.362404
N12 C24 1.148579
C13 C17 1.508273
C13 C16 1.509993
C13 C15 1.523120
C13 C14 1.489151
C14 C18 1.479685
C14 H39 1.087966
C14 C15 1.514898
C15 H40 1.083132
C15 C19 1.468824
C16 H42 1.091736
C16 H43 1.091964
C16 H41 1.090753
C17 H45 1.087060
C17 H44 1.091615
C17 H46 1.091665
C18 H47 1.085776
C18 C20 1.335757
C20 C22 1.462799
C20 H48 1.082403
C21 H49 1.094766
C21 C24 1.466314
C21 C23 1.515107
C23 C25 1.386146
C23 C27 1.389778
C25 C28 1.390507
C25 H50 1.081348
C26 H51 1.096632
C26 C31 1.529026
C26 C30 1.530636
C27 H52 1.083300
C27 C29 1.385837
C28 C32 1.387425
C29 H53 1.082008
C29 C32 1.386223
C32 H54 1.082575
C33 C34 1.389744
C33 C35 1.386415
C34 C36 1.386959
C34 H55 1.083064
C35 H56 1.082912
C35 C37 1.388364
C36 C38 1.389433
C36 H57 1.082491
C37 H58 1.082326
C37 C38 1.387643
C38 H59 1.082083

Solvation input

CPCM Dielectric -0.03637904Eh

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 -2033.58614567 Eh
Nuclear Repulsion 4484.88909253 Eh
Electronic Energy -6518.47523820 Eh
One Electron Energy -11717.35016003 Eh
Two Electron Energy 5198.87492184 Eh
Potential Energy -4059.34011539 Eh
Kinetic Energy 2025.75396972 Eh
Virial Ratio 2.00386630
Dispersion correction -0.036085408 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -61.17667 59.49480 -1.68187
y -15.05419 15.25892 0.20473
z 48.27676 -45.21025 3.06650
μ [Debye] 8.90502

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58614567 Eh
Final Single Point Energy -2033.62223108
CPCM Dielectric -0.03637904 Eh
Nuclear Repulsion 4484.88909253 Eh
Dispersion correction -0.036085408 Eh

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