GENERAL INFO

Title: Acrinathrin_CONF179_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453122
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 1.331399
F2 C30 1.332858
F3 C30 1.331405
F4 C31 1.331526
F5 C31 1.331398
F6 C31 1.332918
O7 C19 1.338384
O7 C21 1.423799
O8 C19 1.205008
O9 C26 1.404116
O9 C22 1.357094
O10 C22 1.201664
O11 C28 1.361386
O11 C33 1.370690
N12 C24 1.148595
C13 C15 1.522300
C13 C16 1.511158
C13 C17 1.508845
C13 C14 1.489262
C14 C18 1.477013
C14 C15 1.524165
C14 H39 1.085353
C15 C19 1.472093
C15 H40 1.083319
C16 H41 1.091626
C16 H42 1.091483
C16 H43 1.090752
C17 H45 1.090955
C17 H46 1.091263
C17 H44 1.086259
C18 H47 1.084756
C18 C20 1.337026
C20 H48 1.082015
C20 C22 1.460450
C21 C23 1.508460
C21 C24 1.464793
C21 H49 1.093564
C23 C27 1.390490
C23 C25 1.387802
C25 C28 1.390552
C25 H50 1.083221
C26 C30 1.530016
C26 H51 1.096334
C26 C31 1.529256
C27 C29 1.385278
C27 H52 1.082944
C28 C32 1.387589
C29 C32 1.385912
C29 H53 1.081936
C32 H54 1.082340
C33 C34 1.389238
C33 C35 1.386426
C34 C36 1.387120
C34 H55 1.083101
C35 H56 1.082675
C35 C37 1.388006
C36 C38 1.388934
C36 H57 1.082323
C37 H58 1.082261
C37 C38 1.387528
C38 H59 1.082025

Solvation input

CPCM Dielectric -0.04024045Eh

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 -2033.58482513 Eh
Nuclear Repulsion 4538.87167211 Eh
Electronic Energy -6572.45649723 Eh
One Electron Energy -11825.02354338 Eh
Two Electron Energy 5252.56704615 Eh
Potential Energy -4059.36783615 Eh
Kinetic Energy 2025.78301102 Eh
Virial Ratio 2.00385126
Dispersion correction -0.036211384 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -56.18839 55.73377 -0.45462
y 0.31214 0.98768 1.29982
z -13.25956 13.08578 -0.17378
μ [Debye] 3.52790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58482513 Eh
Final Single Point Energy -2033.62103651
CPCM Dielectric -0.04024045 Eh
Nuclear Repulsion 4538.87167211 Eh
Dispersion correction -0.036211384 Eh

Report data Creative Commons License
This HTML file Creative Commons License