GENERAL INFO

Title: Acrinathrin_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453172
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 1.331369
F2 C30 1.333519
F3 C30 1.330459
F4 C31 1.331829
F5 C31 1.331472
F6 C31 1.332091
O7 C19 1.343422
O7 C21 1.425452
O8 C19 1.204512
O9 C22 1.358034
O9 C26 1.403880
O10 C22 1.202157
O11 C28 1.363713
O11 C33 1.369500
N12 C24 1.148203
C13 C15 1.523520
C13 C17 1.508198
C13 C16 1.510089
C13 C14 1.490694
C14 H39 1.084894
C14 C18 1.476325
C14 C15 1.520382
C15 C19 1.469438
C15 H40 1.083344
C16 H43 1.091343
C16 H42 1.091653
C16 H41 1.090638
C17 H45 1.091569
C17 H46 1.087259
C17 H44 1.091431
C18 C20 1.338048
C18 H47 1.084441
C20 C22 1.459676
C20 H48 1.082183
C21 C24 1.463843
C21 C23 1.510217
C21 H49 1.094717
C23 C25 1.386173
C23 C27 1.390621
C25 C28 1.389147
C25 H50 1.082946
C26 C30 1.528935
C26 H51 1.096476
C26 C31 1.528880
C27 C29 1.385343
C27 H52 1.083193
C28 C32 1.387112
C29 H53 1.081872
C29 C32 1.387079
C32 H54 1.082772
C33 C35 1.390166
C33 C34 1.387796
C34 C36 1.387359
C34 H55 1.082886
C35 C37 1.387579
C35 H56 1.082863
C36 H57 1.082403
C36 C38 1.387891
C37 H58 1.082526
C37 C38 1.388403
C38 H59 1.082015

Solvation input

CPCM Dielectric -0.03882049Eh

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 -2033.58911404 Eh
Nuclear Repulsion 4302.13052571 Eh
Electronic Energy -6335.71963975 Eh
One Electron Energy -11351.08478210 Eh
Two Electron Energy 5015.36514235 Eh
Potential Energy -4059.35826029 Eh
Kinetic Energy 2025.76914625 Eh
Virial Ratio 2.00386025
Dispersion correction -0.032035514 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -61.91838 61.18994 -0.72844
y -20.94614 21.58542 0.63927
z 41.17553 -38.29868 2.87685
μ [Debye] 7.71617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58911404 Eh
Final Single Point Energy -2033.62114956
CPCM Dielectric -0.03882049 Eh
Nuclear Repulsion 4302.13052571 Eh
Dispersion correction -0.032035514 Eh

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