GENERAL INFO

Title: Acrinathrin_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453123
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 1.332937
F2 C30 1.331755
F3 C30 1.332030
F4 C31 1.331193
F5 C31 1.331834
F6 C31 1.333395
O7 C19 1.344429
O7 C21 1.422246
O8 C19 1.204046
O9 C26 1.403964
O9 C22 1.357861
O10 C22 1.203082
O11 C28 1.364334
O11 C33 1.365639
N12 C24 1.148578
C13 C14 1.490176
C13 C16 1.509451
C13 C15 1.522928
C13 C17 1.507591
C14 C18 1.475661
C14 C15 1.522546
C14 H39 1.084548
C15 C19 1.469417
C15 H40 1.083409
C16 H43 1.091740
C16 H41 1.091329
C16 H42 1.090691
C17 H44 1.091618
C17 H46 1.091267
C17 H45 1.086986
C18 H47 1.084311
C18 C20 1.338525
C20 H48 1.082062
C20 C22 1.458703
C21 C24 1.467162
C21 H49 1.092892
C21 C23 1.512406
C23 C25 1.391264
C23 C27 1.387384
C25 C28 1.386894
C25 H50 1.083698
C26 C31 1.527413
C26 H51 1.095919
C26 C30 1.529208
C27 H52 1.082100
C27 C29 1.387407
C28 C32 1.388712
C29 H53 1.081865
C29 C32 1.383973
C32 H54 1.082540
C33 C35 1.389356
C33 C34 1.390765
C34 C36 1.385742
C34 H55 1.083012
C35 H56 1.080781
C35 C37 1.389192
C36 C38 1.388796
C36 H57 1.082448
C37 H58 1.082527
C37 C38 1.386618
C38 H59 1.081960

Solvation input

CPCM Dielectric -0.03732472Eh

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 -2033.58720279 Eh
Nuclear Repulsion 4628.26914437 Eh
Electronic Energy -6661.85634716 Eh
One Electron Energy -12003.75610533 Eh
Two Electron Energy 5341.89975817 Eh
Potential Energy -4059.35540444 Eh
Kinetic Energy 2025.76820166 Eh
Virial Ratio 2.00385977
Dispersion correction -0.037029217 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -44.78458 45.15027 0.36569
y 20.62332 -19.38542 1.23790
z -19.75003 18.37206 -1.37797
μ [Debye] 4.79917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58720279 Eh
Final Single Point Energy -2033.624232
CPCM Dielectric -0.03732472 Eh
Nuclear Repulsion 4628.26914437 Eh
Dispersion correction -0.037029217 Eh

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