GENERAL INFO

Title: Acequinocyl_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345168
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 1.358782
O1 C17 1.362589
O2 C18 1.213185
O3 C22 1.212317
O4 C27 1.198068
C5 C6 1.526869
C5 C7 1.522513
C5 H29 1.095011
C5 H30 1.095063
C6 H32 1.095016
C6 H31 1.095125
C6 C8 1.527373
C7 C9 1.525096
C7 H34 1.091755
C7 H33 1.096361
C8 H36 1.095167
C8 C10 1.524706
C8 H35 1.094952
C9 H37 1.094325
C9 H38 1.094935
C9 C11 1.528540
C10 C12 1.523585
C10 H40 1.096343
C10 H39 1.095213
C11 H41 1.093058
C11 C13 1.536618
C11 H42 1.093700
C12 H44 1.095986
C12 H43 1.096155
C12 C14 1.522782
C13 H46 1.093068
C13 C15 1.497669
C13 H45 1.090278
C14 H48 1.095940
C14 H47 1.095702
C14 C16 1.523260
C15 C17 1.338382
C15 C18 1.488050
C16 H50 1.094545
C16 H49 1.094339
C16 C21 1.520714
C17 C22 1.481626
C18 C19 1.483193
C19 C23 1.389288
C19 C20 1.395970
C20 C24 1.389225
C20 C22 1.473782
C21 H52 1.092111
C21 H51 1.092269
C21 H53 1.091232
C23 H54 1.081685
C23 C25 1.386412
C24 C26 1.385997
C24 H55 1.081883
C25 C26 1.388424
C25 H56 1.082035
C26 H57 1.081870
C27 C28 1.488331
C28 H60 1.092082
C28 H58 1.086287
C28 H59 1.089507

Solvation input

CPCM Dielectric -0.02705513Eh

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 -1234.89550871 Eh
Nuclear Repulsion 2774.68224443 Eh
Electronic Energy -4009.57775314 Eh
One Electron Energy -7195.21305384 Eh
Two Electron Energy 3185.63530070 Eh
Potential Energy -2464.18944915 Eh
Kinetic Energy 1229.29394044 Eh
Virial Ratio 2.00455674
Dispersion correction -0.035389226 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.31479 17.35226 0.03747
y 7.48969 -7.24318 0.24652
z 33.94708 -33.45615 0.49093
μ [Debye] 1.39957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89550871 Eh
Final Single Point Energy -1234.93089794
CPCM Dielectric -0.02705513 Eh
Nuclear Repulsion 2774.68224443 Eh
Dispersion correction -0.035389226 Eh

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