GENERAL INFO

Title: Acrinathrin_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453212
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 1.331607
F2 C30 1.331587
F3 C30 1.332152
F4 C31 1.331580
F5 C31 1.332506
F6 C31 1.331823
O7 C19 1.345255
O7 C21 1.421009
O8 C19 1.204041
O9 C22 1.356524
O9 C26 1.403466
O10 C22 1.201199
O11 C33 1.368190
O11 C28 1.364314
N12 C24 1.148574
C13 C17 1.507771
C13 C16 1.509745
C13 C14 1.489292
C13 C15 1.521082
C14 H39 1.087349
C14 C15 1.515435
C14 C18 1.479795
C15 H40 1.083390
C15 C19 1.467988
C16 H42 1.091573
C16 H43 1.090980
C16 H41 1.091952
C17 H45 1.087476
C17 H44 1.091667
C17 H46 1.091332
C18 H47 1.085519
C18 C20 1.335363
C20 H48 1.082602
C20 C22 1.463110
C21 H49 1.092231
C21 C23 1.511133
C21 C24 1.467046
C23 C27 1.391797
C23 C25 1.386388
C25 H50 1.083181
C25 C28 1.389120
C26 C30 1.531613
C26 H51 1.096633
C26 C31 1.531697
C27 H52 1.083142
C27 C29 1.384903
C28 C32 1.386452
C29 H53 1.082354
C29 C32 1.387040
C32 H54 1.082384
C33 C34 1.388733
C33 C35 1.390290
C34 H55 1.083263
C34 C36 1.386986
C35 H56 1.082366
C35 C37 1.387846
C36 C38 1.388472
C36 H57 1.082531
C37 H58 1.082624
C37 C38 1.387869
C38 H59 1.082122

Solvation input

CPCM Dielectric -0.04164464Eh

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 -2033.58501395 Eh
Nuclear Repulsion 4683.16975766 Eh
Electronic Energy -6716.75477160 Eh
One Electron Energy -12114.12959496 Eh
Two Electron Energy 5397.37482335 Eh
Potential Energy -4059.35316025 Eh
Kinetic Energy 2025.76814630 Eh
Virial Ratio 2.00385872
Dispersion correction -0.039489026 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -47.94902 48.03560 0.08659
y 9.02907 -6.87403 2.15505
z 28.45822 -28.78054 -0.32232
μ [Debye] 5.54299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58501395 Eh
Final Single Point Energy -2033.62450297
CPCM Dielectric -0.04164464 Eh
Nuclear Repulsion 4683.16975766 Eh
Dispersion correction -0.039489026 Eh

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