GENERAL INFO

Title: Acequinocyl_CONF227_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345247
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 C27 1.356395
O1 C17 1.363008
O2 C18 1.213129
O3 C22 1.211803
O4 C27 1.198510
C5 H29 1.095021
C5 H30 1.093945
C5 C6 1.527135
C5 C7 1.527776
C6 H31 1.094797
C6 H32 1.095354
C6 C8 1.525706
C7 H34 1.094917
C7 C9 1.526567
C7 H33 1.093667
C8 C10 1.526400
C8 H36 1.095537
C8 H35 1.094255
C9 H38 1.093829
C9 H37 1.094958
C9 C11 1.522686
C10 H39 1.095130
C10 C12 1.526218
C10 H40 1.095099
C11 H41 1.094056
C11 C13 1.534287
C11 H42 1.091708
C12 H43 1.094977
C12 H44 1.095119
C12 C14 1.524560
C13 H46 1.092140
C13 C15 1.496079
C13 H45 1.090084
C14 C16 1.523848
C14 H47 1.095226
C14 H48 1.096330
C15 C18 1.487531
C15 C17 1.339185
C16 H49 1.094678
C16 H50 1.094670
C16 C21 1.520592
C17 C22 1.483172
C18 C19 1.482478
C19 C23 1.389259
C19 C20 1.395691
C20 C24 1.389083
C20 C22 1.473938
C21 H52 1.091048
C21 H51 1.091325
C21 H53 1.092259
C23 C25 1.386433
C23 H54 1.081744
C24 C26 1.386094
C24 H55 1.081766
C25 H56 1.081934
C25 C26 1.388473
C26 H57 1.081807
C27 C28 1.489063
C28 H60 1.091254
C28 H59 1.089845
C28 H58 1.086130

Solvation input

CPCM Dielectric -0.02656206Eh

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 -1234.89707161 Eh
Nuclear Repulsion 2814.24252414 Eh
Electronic Energy -4049.13959575 Eh
One Electron Energy -7275.03512285 Eh
Two Electron Energy 3225.89552709 Eh
Potential Energy -2464.18912251 Eh
Kinetic Energy 1229.29205090 Eh
Virial Ratio 2.00455955
Dispersion correction -0.035530059 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.79397 10.09270 0.29873
y -10.69675 10.89147 0.19471
z 34.97582 -35.24415 -0.26832
μ [Debye] 1.13431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89707161 Eh
Final Single Point Energy -1234.93260167
CPCM Dielectric -0.02656206 Eh
Nuclear Repulsion 2814.24252414 Eh
Dispersion correction -0.035530059 Eh

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