GENERAL INFO

Title: Acequinocyl_CONF209_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345255
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 1.362230
O1 C27 1.359307
O2 C18 1.212846
O3 C22 1.212016
O4 C27 1.198569
C5 H30 1.094766
C5 C6 1.525785
C5 C7 1.527877
C5 H29 1.096243
C6 H32 1.095831
C6 C8 1.523405
C6 H31 1.093359
C7 H34 1.093639
C7 H33 1.094841
C7 C9 1.525833
C8 C10 1.526881
C8 H36 1.095084
C8 H35 1.095983
C9 C11 1.524875
C9 H38 1.093832
C9 H37 1.094263
C10 H40 1.096334
C10 H39 1.095241
C10 C12 1.525690
C11 H41 1.091611
C11 H42 1.093998
C11 C13 1.538642
C12 H44 1.095326
C12 H43 1.095123
C12 C14 1.524314
C13 C15 1.500168
C13 H46 1.088579
C13 H45 1.092672
C14 H48 1.095061
C14 H47 1.096186
C14 C16 1.525649
C15 C17 1.338659
C15 C18 1.489458
C16 C21 1.521959
C16 H49 1.094760
C16 H50 1.093961
C17 C22 1.482739
C18 C19 1.483188
C19 C23 1.389402
C19 C20 1.395656
C20 C24 1.389409
C20 C22 1.472975
C21 H51 1.092424
C21 H53 1.090987
C21 H52 1.091360
C23 C25 1.386891
C23 H54 1.081583
C24 C26 1.385992
C24 H55 1.081756
C25 H56 1.081898
C25 C26 1.388464
C26 H57 1.081852
C27 C28 1.487829
C28 H59 1.086326
C28 H60 1.089188
C28 H58 1.092237

Solvation input

CPCM Dielectric -0.02623703Eh

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 -1234.89480441 Eh
Nuclear Repulsion 2797.75968879 Eh
Electronic Energy -4032.65449320 Eh
One Electron Energy -7241.73935656 Eh
Two Electron Energy 3209.08486336 Eh
Potential Energy -2464.18010972 Eh
Kinetic Energy 1229.28530531 Eh
Virial Ratio 2.00456322
Dispersion correction -0.036371716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.10827 18.20737 0.09909
y -4.06662 4.30286 0.23624
z 32.47014 -32.76625 -0.29611
μ [Debye] 0.99524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89480441 Eh
Final Single Point Energy -1234.93117613
CPCM Dielectric -0.02623703 Eh
Nuclear Repulsion 2797.75968879 Eh
Dispersion correction -0.036371716 Eh

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