GENERAL INFO

Title: Acrinathrin_CONF211_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453138
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 1.332833
F2 C30 1.330538
F3 C30 1.332002
F4 C31 1.332053
F5 C31 1.331258
F6 C31 1.332450
O7 C19 1.337893
O7 C21 1.424124
O8 C19 1.205200
O9 C26 1.403199
O9 C22 1.352159
O10 C22 1.203170
O11 C28 1.362492
O11 C33 1.369268
N12 C24 1.148355
C13 C17 1.508566
C13 C16 1.510188
C13 C15 1.522328
C13 C14 1.491242
C14 C18 1.479306
C14 C15 1.518549
C14 H39 1.086185
C15 C19 1.472554
C15 H40 1.083024
C16 H42 1.091490
C16 H41 1.091722
C16 H43 1.090708
C17 H44 1.091703
C17 H46 1.091394
C17 H45 1.087238
C18 H47 1.085313
C18 C20 1.336752
C20 H48 1.082412
C20 C22 1.460580
C21 H49 1.094403
C21 C24 1.464528
C21 C23 1.509126
C23 C27 1.390155
C23 C25 1.385792
C25 C28 1.388831
C25 H50 1.083379
C26 C30 1.528967
C26 H51 1.096515
C26 C31 1.528423
C27 H52 1.083167
C27 C29 1.385355
C28 C32 1.388877
C29 C32 1.387585
C29 H53 1.081973
C32 H54 1.082478
C33 C34 1.387270
C33 C35 1.389432
C34 C36 1.387697
C34 H55 1.082902
C35 H56 1.082117
C35 C37 1.387011
C36 H57 1.082378
C36 C38 1.387847
C37 H58 1.082409
C37 C38 1.388557
C38 H59 1.081984

Solvation input

CPCM Dielectric -0.04005511Eh

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 -2033.58390459 Eh
Nuclear Repulsion 4668.55122946 Eh
Electronic Energy -6702.13513406 Eh
One Electron Energy -12083.36751267 Eh
Two Electron Energy 5381.23237861 Eh
Potential Energy -4059.36295201 Eh
Kinetic Energy 2025.77904741 Eh
Virial Ratio 2.00385277
Dispersion correction -0.039238177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.66896 31.31842 0.64947
y -4.55790 5.78307 1.22517
z -4.29792 3.96775 -0.33018
μ [Debye] 3.62317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58390459 Eh
Final Single Point Energy -2033.62314277
CPCM Dielectric -0.04005511 Eh
Nuclear Repulsion 4668.55122946 Eh
Dispersion correction -0.039238177 Eh

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