GENERAL INFO

Title: Acequinocyl_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345253
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 1.363076
O1 C27 1.358925
O2 C18 1.212993
O3 C22 1.212486
O4 C27 1.198217
C5 C6 1.527694
C5 H30 1.094999
C5 H29 1.095995
C5 C7 1.523004
C6 H31 1.095900
C6 H32 1.094808
C6 C8 1.525471
C7 H34 1.090574
C7 H33 1.096063
C7 C9 1.526965
C8 H36 1.096508
C8 C10 1.523401
C8 H35 1.094429
C9 H38 1.094216
C9 H37 1.093629
C9 C11 1.530621
C10 C12 1.524175
C10 H40 1.095863
C10 H39 1.095704
C11 H42 1.093823
C11 H41 1.092242
C11 C13 1.538690
C12 H44 1.096650
C12 H43 1.094438
C12 C14 1.523919
C13 H45 1.089964
C13 H46 1.091499
C13 C15 1.496768
C14 H48 1.094928
C14 C16 1.526280
C14 H47 1.095855
C15 C17 1.338293
C15 C18 1.488241
C16 H50 1.093586
C16 C21 1.521850
C16 H49 1.094817
C17 C22 1.480544
C18 C19 1.482378
C19 C20 1.395999
C19 C23 1.389254
C20 C24 1.389030
C20 C22 1.473920
C21 H53 1.091348
C21 H52 1.091319
C21 H51 1.092550
C23 C25 1.386224
C23 H54 1.081588
C24 C26 1.386178
C24 H55 1.081921
C25 H56 1.081929
C25 C26 1.388236
C26 H57 1.081839
C27 C28 1.488449
C28 H60 1.089684
C28 H59 1.086336
C28 H58 1.092047

Solvation input

CPCM Dielectric -0.02701516Eh

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 -1234.89454916 Eh
Nuclear Repulsion 2763.98045010 Eh
Electronic Energy -3998.87499926 Eh
One Electron Energy -7173.84329381 Eh
Two Electron Energy 3174.96829455 Eh
Potential Energy -2464.19458096 Eh
Kinetic Energy 1229.30003180 Eh
Virial Ratio 2.00455098
Dispersion correction -0.034802176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.87436 20.63170 -0.24266
y 31.45740 -30.54050 0.91689
z -7.65991 7.30125 -0.35866
μ [Debye] 2.57740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89454916 Eh
Final Single Point Energy -1234.92935134
CPCM Dielectric -0.02701516 Eh
Nuclear Repulsion 2763.9804501 Eh
Dispersion correction -0.034802176 Eh

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