GENERAL INFO

Title: Acrinathrin_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453090
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 1.332376
F2 C30 1.331798
F3 C30 1.332054
F4 C31 1.332766
F5 C31 1.332690
F6 C31 1.330735
O7 C19 1.340304
O7 C21 1.421068
O8 C19 1.205084
O9 C22 1.358006
O9 C26 1.403387
O10 C22 1.201942
O11 C33 1.369772
O11 C28 1.359047
N12 C24 1.149235
C13 C17 1.508275
C13 C16 1.511354
C13 C14 1.488174
C13 C15 1.520063
C14 C15 1.529569
C14 C18 1.476404
C14 H39 1.084377
C15 H40 1.083136
C15 C19 1.469330
C16 H43 1.091321
C16 H41 1.090785
C16 H42 1.091514
C17 H44 1.091618
C17 H46 1.091177
C17 H45 1.086010
C18 C20 1.337972
C18 H47 1.084249
C20 H48 1.082115
C20 C22 1.460856
C21 C23 1.514402
C21 H49 1.092546
C21 C24 1.469213
C23 C25 1.394702
C23 C27 1.387701
C25 H50 1.079364
C25 C28 1.387286
C26 C30 1.530889
C26 C31 1.530570
C26 H51 1.096636
C27 C29 1.389217
C27 H52 1.082610
C28 C32 1.392833
C29 H53 1.081979
C29 C32 1.380849
C32 H54 1.082808
C33 C35 1.389352
C33 C34 1.387323
C34 C36 1.387806
C34 H55 1.081980
C35 C37 1.387337
C35 H56 1.082856
C36 H57 1.082462
C36 C38 1.387768
C37 C38 1.388551
C37 H58 1.082276
C38 H59 1.082046

Solvation input

CPCM Dielectric -0.03895845Eh

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 -2033.58338228 Eh
Nuclear Repulsion 4704.08249944 Eh
Electronic Energy -6737.66588172 Eh
One Electron Energy -12156.24106097 Eh
Two Electron Energy 5418.57517925 Eh
Potential Energy -4059.34453761 Eh
Kinetic Energy 2025.76115533 Eh
Virial Ratio 2.00386138
Dispersion correction -0.038850589 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -46.82409 47.23572 0.41163
y 16.31526 -14.28180 2.03345
z 26.75901 -27.07080 -0.31179
μ [Debye] 5.33268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58338228 Eh
Final Single Point Energy -2033.62223287
CPCM Dielectric -0.03895845 Eh
Nuclear Repulsion 4704.08249944 Eh
Dispersion correction -0.038850589 Eh

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