GENERAL INFO

Title: Acrinathrin_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453089
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 1.331196
F2 C30 1.332246
F3 C30 1.333331
F4 C31 1.332169
F5 C31 1.331524
F6 C31 1.333408
O7 C21 1.424621
O7 C19 1.337814
O8 C19 1.205656
O9 C26 1.403516
O9 C22 1.352676
O10 C22 1.202871
O11 C33 1.369920
O11 C28 1.362676
N12 C24 1.148549
C13 C15 1.520842
C13 C16 1.510498
C13 C17 1.508365
C13 C14 1.492216
C14 C15 1.520726
C14 C18 1.478455
C14 H39 1.085813
C15 C19 1.472210
C15 H40 1.082828
C16 H42 1.091669
C16 H43 1.091380
C16 H41 1.090694
C17 H45 1.092032
C17 H44 1.091296
C17 H46 1.087062
C18 C20 1.337061
C18 H47 1.085196
C20 H48 1.082681
C20 C22 1.460825
C21 C24 1.464536
C21 H49 1.094900
C21 C23 1.510322
C23 C27 1.390130
C23 C25 1.386487
C25 H50 1.082808
C25 C28 1.389175
C26 H51 1.096604
C26 C30 1.528262
C26 C31 1.528430
C27 C29 1.385577
C27 H52 1.082933
C28 C32 1.387789
C29 H53 1.081881
C29 C32 1.386407
C32 H54 1.082711
C33 C35 1.387469
C33 C34 1.389699
C34 H55 1.081831
C34 C36 1.387189
C35 C37 1.387212
C35 H56 1.082428
C36 H57 1.082199
C36 C38 1.388173
C37 C38 1.387381
C37 H58 1.082212
C38 H59 1.081740

Solvation input

CPCM Dielectric -0.03964859Eh

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 -2033.58404741 Eh
Nuclear Repulsion 4703.64558630 Eh
Electronic Energy -6737.22963370 Eh
One Electron Energy -12153.62748185 Eh
Two Electron Energy 5416.39784815 Eh
Potential Energy -4059.35307931 Eh
Kinetic Energy 2025.76903190 Eh
Virial Ratio 2.00385780
Dispersion correction -0.039734627 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -37.14764 37.27611 0.12847
y -6.22091 7.35842 1.13752
z -15.23888 13.78260 -1.45628
μ [Debye] 4.70829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58404741 Eh
Final Single Point Energy -2033.62378203
CPCM Dielectric -0.03964859 Eh
Nuclear Repulsion 4703.6455863 Eh
Dispersion correction -0.039734627 Eh

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