GENERAL INFO

Title: Acrinathrin_CONF258_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453154
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 1.336120
F2 C30 1.330012
F3 C30 1.331526
F4 C31 1.331841
F5 C31 1.330844
F6 C31 1.331595
O7 C19 1.346152
O7 C21 1.419610
O8 C19 1.203634
O9 C22 1.358556
O9 C26 1.403843
O10 C22 1.201821
O11 C28 1.362199
O11 C33 1.370150
N12 C24 1.148149
C13 C14 1.487816
C13 C17 1.507556
C13 C15 1.525973
C13 C16 1.509788
C14 C18 1.479273
C14 H39 1.086958
C14 C15 1.516491
C15 H40 1.083169
C15 C19 1.469341
C16 H41 1.090798
C16 H43 1.091663
C16 H42 1.091914
C17 H45 1.087458
C17 H44 1.091722
C17 H46 1.091533
C18 H47 1.085324
C18 C20 1.335697
C20 C22 1.461355
C20 H48 1.082211
C21 H49 1.093969
C21 C24 1.464598
C21 C23 1.511416
C23 C27 1.386542
C23 C25 1.390220
C25 H50 1.083774
C25 C28 1.387724
C26 C30 1.530271
C26 C31 1.529076
C26 H51 1.096789
C27 H52 1.082518
C27 C29 1.387647
C28 C32 1.390189
C29 C32 1.384242
C29 H53 1.081956
C32 H54 1.082854
C33 C34 1.387113
C33 C35 1.389725
C34 C36 1.387853
C34 H55 1.083065
C35 C37 1.387366
C35 H56 1.083300
C36 C38 1.387859
C36 H57 1.082534
C37 H58 1.082494
C37 C38 1.389097
C38 H59 1.082038

Solvation input

CPCM Dielectric -0.03860357Eh

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 -2033.58823324 Eh
Nuclear Repulsion 4367.19490342 Eh
Electronic Energy -6400.78313666 Eh
One Electron Energy -11481.86463383 Eh
Two Electron Energy 5081.08149717 Eh
Potential Energy -4059.34990561 Eh
Kinetic Energy 2025.76167237 Eh
Virial Ratio 2.00386352
Dispersion correction -0.032676322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.86561 75.99492 -1.87069
y -10.88238 12.39294 1.51056
z 6.89614 -5.76943 1.12671
μ [Debye] 6.74930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58823324 Eh
Final Single Point Energy -2033.62090957
CPCM Dielectric -0.03860357 Eh
Nuclear Repulsion 4367.19490342 Eh
Dispersion correction -0.032676322 Eh

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