GENERAL INFO

Title: Acequinocyl_CONF472_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345191
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 1.357133
O1 C17 1.363185
O2 C18 1.212901
O3 C22 1.211367
O4 C27 1.198826
C5 H29 1.095821
C5 C6 1.526179
C5 H30 1.094001
C5 C7 1.524881
C6 H32 1.094857
C6 C8 1.524174
C6 H31 1.096193
C7 C9 1.524849
C7 H34 1.094863
C7 H33 1.095181
C8 H36 1.095971
C8 H35 1.094589
C8 C10 1.523684
C9 H37 1.094595
C9 C11 1.524967
C9 H38 1.094252
C10 H39 1.095775
C10 H40 1.095649
C10 C12 1.523447
C11 H41 1.093709
C11 C13 1.537039
C11 H42 1.091619
C12 H43 1.095690
C12 H44 1.095724
C12 C14 1.523362
C13 H46 1.092006
C13 C15 1.496901
C13 H45 1.089292
C14 H47 1.095812
C14 H48 1.095694
C14 C16 1.523525
C15 C17 1.339214
C15 C18 1.488732
C16 H49 1.094580
C16 H50 1.094576
C16 C21 1.521072
C17 C22 1.484414
C18 C19 1.482865
C19 C23 1.389258
C19 C20 1.395511
C20 C24 1.389165
C20 C22 1.473604
C21 H51 1.092043
C21 H53 1.092108
C21 H52 1.091234
C23 H54 1.081792
C23 C25 1.386789
C24 H55 1.081954
C24 C26 1.385820
C25 H56 1.081923
C25 C26 1.388554
C26 H57 1.081915
C27 C28 1.489059
C28 H60 1.092822
C28 H59 1.088636
C28 H58 1.086783

Solvation input

CPCM Dielectric -0.02653331Eh

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 -1234.90043023 Eh
Nuclear Repulsion 2539.58461140 Eh
Electronic Energy -3774.48504163 Eh
One Electron Energy -6725.06513365 Eh
Two Electron Energy 2950.58009202 Eh
Potential Energy -2464.18701481 Eh
Kinetic Energy 1229.28658458 Eh
Virial Ratio 2.00456675
Dispersion correction -0.029369353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -45.65578 45.97922 0.32344
y -42.43524 42.26331 -0.17193
z 56.07365 -56.14988 -0.07623
μ [Debye] 0.95100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.90043023 Eh
Final Single Point Energy -1234.92979958
CPCM Dielectric -0.02653331 Eh
Nuclear Repulsion 2539.5846114 Eh
Dispersion correction -0.029369353 Eh

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