GENERAL INFO

Title: Acequinocyl_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345282
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 1.357996
O1 C17 1.363714
O2 C18 1.212904
O3 C22 1.212564
O4 C27 1.197132
C5 H29 1.095913
C5 C6 1.527087
C5 H30 1.095013
C5 C7 1.523076
C6 H31 1.095726
C6 C8 1.525228
C6 H32 1.094820
C7 H34 1.091231
C7 C9 1.527346
C7 H33 1.096002
C8 H36 1.096812
C8 C10 1.524483
C8 H35 1.092933
C9 C11 1.529989
C9 H37 1.093256
C9 H38 1.093899
C10 C12 1.526774
C10 H40 1.095888
C10 H39 1.094769
C11 H42 1.093599
C11 H41 1.092057
C11 C13 1.538868
C12 H44 1.096051
C12 C14 1.524101
C12 H43 1.094819
C13 H46 1.091360
C13 H45 1.090078
C13 C15 1.496940
C14 H48 1.094676
C14 H47 1.096317
C14 C16 1.523138
C15 C18 1.488348
C15 C17 1.338337
C16 H50 1.094736
C16 C21 1.520749
C16 H49 1.094500
C17 C22 1.479875
C18 C19 1.482377
C19 C20 1.395912
C19 C23 1.389282
C20 C24 1.389122
C20 C22 1.473511
C21 H51 1.092251
C21 H53 1.091022
C21 H52 1.091661
C23 C25 1.386049
C23 H54 1.081576
C24 H55 1.081938
C24 C26 1.385865
C25 C26 1.388536
C25 H56 1.081963
C26 H57 1.081681
C27 C28 1.489061
C28 H60 1.089726
C28 H59 1.086308
C28 H58 1.092191

Solvation input

CPCM Dielectric -0.02668244Eh

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 -1234.89500619 Eh
Nuclear Repulsion 2812.27357300 Eh
Electronic Energy -4047.16857919 Eh
One Electron Energy -7270.46560656 Eh
Two Electron Energy 3223.29702737 Eh
Potential Energy -2464.20476051 Eh
Kinetic Energy 1229.30975431 Eh
Virial Ratio 2.00454340
Dispersion correction -0.036576039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.96802 14.77364 -0.19439
y 28.32561 -27.37519 0.95042
z -14.05582 13.63284 -0.42298
μ [Debye] 2.68999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89500619 Eh
Final Single Point Energy -1234.93158223
CPCM Dielectric -0.02668244 Eh
Nuclear Repulsion 2812.273573 Eh
Dispersion correction -0.036576039 Eh

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