GENERAL INFO

Title: Acequinocyl_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345237
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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
O1 C17 1.363364
O1 C27 1.355612
O2 C18 1.212968
O3 C22 1.212063
O4 C27 1.198164
C5 H30 1.094936
C5 H29 1.093794
C5 C7 1.523688
C5 C6 1.528047
C6 H31 1.095167
C6 H32 1.095085
C6 C8 1.526405
C7 C9 1.528386
C7 H34 1.090541
C7 H33 1.094934
C8 C10 1.526955
C8 H35 1.093484
C8 H36 1.093964
C9 C11 1.529138
C9 H37 1.094421
C9 H38 1.094775
C10 H40 1.095088
C10 C12 1.527287
C10 H39 1.095368
C11 H42 1.092678
C11 C13 1.537874
C11 H41 1.092850
C12 H43 1.094871
C12 H44 1.094981
C12 C14 1.523821
C13 C15 1.495816
C13 H46 1.090251
C13 H45 1.091308
C14 H48 1.096107
C14 C16 1.523093
C14 H47 1.094900
C15 C18 1.487958
C15 C17 1.339609
C16 C21 1.521587
C16 H50 1.094660
C16 H49 1.094626
C17 C22 1.480688
C18 C19 1.482328
C19 C23 1.389356
C19 C20 1.395862
C20 C24 1.389097
C20 C22 1.474968
C21 H53 1.092114
C21 H52 1.091327
C21 H51 1.092125
C23 H54 1.081657
C23 C25 1.386032
C24 H55 1.081827
C24 C26 1.386068
C25 C26 1.388326
C25 H56 1.081844
C26 H57 1.081809
C27 C28 1.489163
C28 H58 1.086068
C28 H59 1.088990
C28 H60 1.091553

Solvation input

CPCM Dielectric -0.02628469Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1234.89313989 Eh
Nuclear Repulsion 2827.96215692 Eh
Electronic Energy -4062.85529681 Eh
One Electron Energy -7302.35947495 Eh
Two Electron Energy 3239.50417814 Eh
Potential Energy -2464.19287946 Eh
Kinetic Energy 1229.29973957 Eh
Virial Ratio 2.00455007
Dispersion correction -0.037613269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.74906 17.93622 0.18715
y 2.89294 -2.65762 0.23532
z 32.69301 -32.99398 -0.30096
μ [Debye] 1.08133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89313989 Eh
Final Single Point Energy -1234.93075316
CPCM Dielectric -0.02628469 Eh
Nuclear Repulsion 2827.96215692 Eh
Dispersion correction -0.037613269 Eh

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