GENERAL INFO

Title: Acequinocyl_CONF250_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345243
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 1.357156
O1 C17 1.364277
O2 C18 1.212864
O3 C22 1.211710
O4 C27 1.198580
C5 C7 1.528499
C5 H30 1.094372
C5 H29 1.096014
C5 C6 1.524824
C6 H32 1.095149
C6 C8 1.523027
C6 H31 1.094761
C7 H34 1.093603
C7 H33 1.094252
C7 C9 1.526973
C8 C10 1.523707
C8 H35 1.095505
C8 H36 1.095643
C9 H37 1.094011
C9 H38 1.094498
C9 C11 1.525305
C10 C12 1.522515
C10 H40 1.095689
C10 H39 1.095815
C11 H42 1.093772
C11 H41 1.091410
C11 C13 1.539011
C12 H44 1.095515
C12 C14 1.523696
C12 H43 1.095579
C13 C15 1.499509
C13 H45 1.091784
C13 H46 1.088687
C14 H47 1.096007
C14 C16 1.523300
C14 H48 1.095992
C15 C17 1.337858
C15 C18 1.488793
C16 H49 1.094472
C16 C21 1.521511
C16 H50 1.094447
C17 C22 1.483137
C18 C19 1.482113
C19 C23 1.388686
C19 C20 1.395499
C20 C24 1.388886
C20 C22 1.473213
C21 H53 1.092017
C21 H51 1.092096
C21 H52 1.091125
C23 H54 1.081494
C23 C25 1.386659
C24 C26 1.386100
C24 H55 1.081908
C25 C26 1.388440
C25 H56 1.082052
C26 H57 1.081857
C27 C28 1.489073
C28 H60 1.092224
C28 H59 1.089365
C28 H58 1.086419

Solvation input

CPCM Dielectric -0.02626529Eh

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 -1234.89759135 Eh
Nuclear Repulsion 2694.43789909 Eh
Electronic Energy -3929.33549044 Eh
One Electron Energy -7034.98985248 Eh
Two Electron Energy 3105.65436204 Eh
Potential Energy -2464.19829372 Eh
Kinetic Energy 1229.30070237 Eh
Virial Ratio 2.00455290
Dispersion correction -0.033050661 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.16185 29.24665 0.08479
y 2.75510 -2.56931 0.18579
z 38.13695 -38.24318 -0.10623
μ [Debye] 0.58513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89759135 Eh
Final Single Point Energy -1234.93064201
CPCM Dielectric -0.02626529 Eh
Nuclear Repulsion 2694.43789909 Eh
Dispersion correction -0.033050661 Eh

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