GENERAL INFO

Title: Acrinathrin_CONF136_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453099
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 1.331794
F2 C30 1.331287
F3 C30 1.333884
F4 C31 1.332546
F5 C31 1.331514
F6 C31 1.331594
O7 C19 1.339214
O7 C21 1.420862
O8 C19 1.203978
O9 C26 1.403091
O9 C22 1.358337
O10 C22 1.201954
O11 C28 1.362608
O11 C33 1.370736
N12 C24 1.148678
C13 C15 1.522152
C13 C14 1.492209
C13 C16 1.509409
C13 C17 1.508295
C14 C15 1.518125
C14 C18 1.477909
C14 H39 1.086008
C15 H40 1.083813
C15 C19 1.473031
C16 H41 1.091598
C16 H42 1.091357
C16 H43 1.090732
C17 H46 1.087743
C17 H45 1.091253
C17 H44 1.090981
C18 C20 1.336604
C18 H47 1.084813
C20 C22 1.458136
C20 H48 1.082128
C21 C23 1.506898
C21 C24 1.467167
C21 H49 1.093439
C23 C25 1.390673
C23 C27 1.386648
C25 H50 1.084238
C25 C28 1.386932
C26 C30 1.528671
C26 C31 1.527317
C26 H51 1.096522
C27 H52 1.082305
C27 C29 1.388229
C28 C32 1.390388
C29 H53 1.081584
C29 C32 1.383575
C32 H54 1.082811
C33 C34 1.386418
C33 C35 1.389511
C34 H55 1.082921
C34 C36 1.388280
C35 C37 1.386832
C35 H56 1.083164
C36 C38 1.387637
C36 H57 1.082360
C37 C38 1.389023
C37 H58 1.082350
C38 H59 1.081980

Solvation input

CPCM Dielectric -0.04000229Eh

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 -2033.58611612 Eh
Nuclear Repulsion 4533.66127733 Eh
Electronic Energy -6567.24739345 Eh
One Electron Energy -11813.57681338 Eh
Two Electron Energy 5246.32941992 Eh
Potential Energy -4059.37252382 Eh
Kinetic Energy 2025.78640770 Eh
Virial Ratio 2.00385021
Dispersion correction -0.036277215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -51.82375 52.64716 0.82341
y -5.36825 5.57301 0.20476
z 40.34651 -38.81390 1.53261
μ [Debye] 4.45274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58611612 Eh
Final Single Point Energy -2033.62239334
CPCM Dielectric -0.04000229 Eh
Nuclear Repulsion 4533.66127733 Eh
Dispersion correction -0.036277215 Eh

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