GENERAL INFO

Title: Acrinathrin_CONF143_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453105
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 1.331042
F2 C30 1.331552
F3 C30 1.333105
F4 C31 1.333807
F5 C31 1.331886
F6 C31 1.331198
O7 C19 1.343397
O7 C21 1.428124
O8 C19 1.204568
O9 C22 1.358718
O9 C26 1.403626
O10 C22 1.202556
O11 C33 1.370798
O11 C28 1.364824
N12 C24 1.148229
C13 C14 1.507126
C13 C17 1.508756
C13 C15 1.512385
C13 C16 1.508860
C14 C18 1.463590
C14 H39 1.080827
C14 C15 1.525551
C15 C19 1.472127
C15 H40 1.083369
C16 H41 1.090225
C16 H43 1.091584
C16 H42 1.091435
C17 H45 1.086453
C17 H44 1.091383
C17 H46 1.091385
C18 H47 1.081769
C18 C20 1.340717
C20 H48 1.081980
C20 C22 1.459303
C21 C24 1.463484
C21 H49 1.094268
C21 C23 1.508692
C23 C25 1.386045
C23 C27 1.390886
C25 C28 1.388736
C25 H50 1.082692
C26 C30 1.528583
C26 H51 1.096799
C26 C31 1.529211
C27 H52 1.083139
C27 C29 1.385312
C28 C32 1.386223
C29 H53 1.081752
C29 C32 1.387710
C32 H54 1.082735
C33 C35 1.390201
C33 C34 1.387203
C34 H55 1.082608
C34 C36 1.387759
C35 H56 1.082794
C35 C37 1.387140
C36 H57 1.082241
C36 C38 1.387637
C37 C38 1.388474
C37 H58 1.082522
C38 H59 1.081956

Solvation input

CPCM Dielectric -0.03680391Eh

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 -2033.58962707 Eh
Nuclear Repulsion 4161.41926502 Eh
Electronic Energy -6195.00889209 Eh
One Electron Energy -11068.72221568 Eh
Two Electron Energy 4873.71332358 Eh
Potential Energy -4059.36261838 Eh
Kinetic Energy 2025.77299131 Eh
Virial Ratio 2.00385859
Dispersion correction -0.031833976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -64.62443 64.52016 -0.10427
y -36.59377 36.34479 -0.24898
z 30.16465 -28.44422 1.72043
μ [Debye] 4.42649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58962707 Eh
Final Single Point Energy -2033.62146105
CPCM Dielectric -0.03680391 Eh
Nuclear Repulsion 4161.41926502 Eh
Dispersion correction -0.031833976 Eh

Report data Creative Commons License
This HTML file Creative Commons License