GENERAL INFO

Title: Acrinathrin_CONF259_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453155
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 1.334431
F2 C30 1.331151
F3 C30 1.331778
F4 C31 1.332336
F5 C31 1.331560
F6 C31 1.331609
O7 C19 1.341920
O7 C21 1.424196
O8 C19 1.203122
O9 C22 1.360048
O9 C26 1.402565
O10 C22 1.202376
O11 C33 1.370995
O11 C28 1.365054
N12 C24 1.148373
C13 C14 1.501887
C13 C17 1.508552
C13 C15 1.513996
C13 C16 1.508546
C14 C15 1.519569
C14 C18 1.470717
C14 H39 1.082622
C15 C19 1.473579
C15 H40 1.084234
C16 H43 1.091344
C16 H41 1.090593
C16 H42 1.091351
C17 H44 1.091101
C17 H46 1.091136
C17 H45 1.088023
C18 H47 1.083543
C18 C20 1.339507
C20 H48 1.082086
C20 C22 1.458812
C21 C24 1.465885
C21 H49 1.092562
C21 C23 1.510626
C23 C27 1.391910
C23 C25 1.387199
C25 C28 1.389145
C25 H50 1.082927
C26 C30 1.533013
C26 H51 1.096674
C26 C31 1.530328
C27 H52 1.083036
C27 C29 1.384942
C28 C32 1.386456
C29 H53 1.082083
C29 C32 1.386899
C32 H54 1.082686
C33 C35 1.389741
C33 C34 1.387268
C34 C36 1.387773
C34 H55 1.082897
C35 C37 1.386999
C35 H56 1.082562
C36 H57 1.082415
C36 C38 1.387879
C37 C38 1.388257
C37 H58 1.081474
C38 H59 1.082088

Solvation input

CPCM Dielectric -0.04130965Eh

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 -2033.58709169 Eh
Nuclear Repulsion 4494.85154278 Eh
Electronic Energy -6528.43863447 Eh
One Electron Energy -11737.55327896 Eh
Two Electron Energy 5209.11464449 Eh
Potential Energy -4059.34483322 Eh
Kinetic Energy 2025.75774153 Eh
Virial Ratio 2.00386490
Dispersion correction -0.034774398 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -56.19628 55.21630 -0.97999
y 9.95951 -7.95184 2.00767
z 12.77257 -14.17862 -1.40605
μ [Debye] 6.70962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58709169 Eh
Final Single Point Energy -2033.62186608
CPCM Dielectric -0.04130965 Eh
Nuclear Repulsion 4494.85154278 Eh
Dispersion correction -0.034774398 Eh

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