GENERAL INFO

Title: Acrinathrin_CONF159_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453114
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 1.331917
F2 C30 1.332865
F3 C30 1.331670
F4 C31 1.330295
F5 C31 1.331866
F6 C31 1.333891
O7 C19 1.338932
O7 C21 1.427115
O8 C19 1.205012
O9 C22 1.356746
O9 C26 1.403879
O10 C22 1.202264
O11 C28 1.367923
O11 C33 1.370645
N12 C24 1.148256
C13 C16 1.510949
C13 C15 1.516577
C13 C17 1.508664
C13 C14 1.495274
C14 C18 1.473948
C14 C15 1.526968
C14 H39 1.084895
C15 C19 1.471397
C15 H40 1.083480
C16 H42 1.091550
C16 H43 1.091523
C16 H41 1.090727
C17 H46 1.091073
C17 H44 1.091790
C17 H45 1.086381
C18 H47 1.083883
C18 C20 1.337732
C20 H48 1.082278
C20 C22 1.460978
C21 C24 1.463383
C21 C23 1.507604
C21 H49 1.093904
C23 C27 1.390046
C23 C25 1.389291
C25 H50 1.082928
C25 C28 1.385334
C26 C31 1.530228
C26 H51 1.096860
C26 C30 1.530043
C27 H52 1.083283
C27 C29 1.386396
C28 C32 1.387989
C29 C32 1.386072
C29 H53 1.081901
C32 H54 1.082809
C33 C35 1.389952
C33 C34 1.387877
C34 H55 1.082947
C34 C36 1.387309
C35 H56 1.083417
C35 C37 1.387844
C36 H57 1.082481
C36 C38 1.388392
C37 H58 1.082584
C37 C38 1.388186
C38 H59 1.082004

Solvation input

CPCM Dielectric -0.03963743Eh

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 -2033.58546547 Eh
Nuclear Repulsion 4562.95611730 Eh
Electronic Energy -6596.54158277 Eh
One Electron Energy -11871.91488279 Eh
Two Electron Energy 5275.37330002 Eh
Potential Energy -4059.34259849 Eh
Kinetic Energy 2025.75713302 Eh
Virial Ratio 2.00386440
Dispersion correction -0.037222027 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.71671 45.34625 0.62953
y 11.24142 -9.98141 1.26001
z -17.81658 17.96329 0.14671
μ [Debye] 3.59955

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58546547 Eh
Final Single Point Energy -2033.6226875
CPCM Dielectric -0.03963743 Eh
Nuclear Repulsion 4562.9561173 Eh
Dispersion correction -0.037222027 Eh

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