GENERAL INFO

Title: Acequinocyl_CONF132_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345280
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 1.357897
O1 C17 1.363968
O2 C18 1.212975
O3 C22 1.212268
O4 C27 1.197858
C5 H30 1.096237
C5 C7 1.523666
C5 H29 1.094967
C5 C6 1.526947
C6 C8 1.525041
C6 H31 1.094757
C6 H32 1.095770
C7 H33 1.090925
C7 C9 1.526660
C7 H34 1.095548
C8 H35 1.096455
C8 C10 1.523176
C8 H36 1.094303
C9 H37 1.094957
C9 H38 1.093648
C9 C11 1.529510
C10 H39 1.095845
C10 C12 1.523452
C10 H40 1.095601
C11 C13 1.538342
C11 H42 1.092184
C11 H41 1.092671
C12 H43 1.096196
C12 H44 1.094531
C12 C14 1.523340
C13 H45 1.092133
C13 C15 1.496544
C13 H46 1.090080
C14 H48 1.095936
C14 H47 1.094856
C14 C16 1.526384
C15 C17 1.338864
C15 C18 1.488304
C16 H49 1.093655
C16 H50 1.095146
C16 C21 1.522171
C17 C22 1.481814
C18 C19 1.483644
C19 C23 1.389522
C19 C20 1.396311
C20 C24 1.389189
C20 C22 1.474071
C21 H51 1.091360
C21 H53 1.091215
C21 H52 1.092383
C23 H54 1.081701
C23 C25 1.386764
C24 C26 1.385938
C24 H55 1.081826
C25 C26 1.388367
C25 H56 1.081918
C26 H57 1.082098
C27 C28 1.488969
C28 H59 1.086219
C28 H60 1.090258
C28 H58 1.091425

Solvation input

CPCM Dielectric -0.02730245Eh

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 -1234.89525616 Eh
Nuclear Repulsion 2773.69645711 Eh
Electronic Energy -4008.59171327 Eh
One Electron Energy -7193.23925679 Eh
Two Electron Energy 3184.64754351 Eh
Potential Energy -2464.18955545 Eh
Kinetic Energy 1229.29429929 Eh
Virial Ratio 2.00455624
Dispersion correction -0.035171456 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.02412 27.62204 -0.40208
y -17.13006 16.65110 -0.47896
z -17.89981 17.27125 -0.62856
μ [Debye] 2.25369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89525616 Eh
Final Single Point Energy -1234.93042762
CPCM Dielectric -0.02730245 Eh
Nuclear Repulsion 2773.69645711 Eh
Dispersion correction -0.035171456 Eh

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