GENERAL INFO

Title: Acequinocyl_CONF305_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345226
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 1.357092
O1 C17 1.364398
O2 C18 1.212866
O3 C22 1.211498
O4 C27 1.198957
C5 C7 1.524005
C5 H30 1.095432
C5 H29 1.094669
C5 C6 1.523278
C6 H31 1.094301
C6 H32 1.095981
C6 C8 1.524123
C7 H33 1.095837
C7 H34 1.094538
C7 C9 1.523953
C8 C10 1.526397
C8 H35 1.096190
C8 H36 1.094829
C9 H37 1.094325
C9 H38 1.094905
C9 C11 1.524849
C10 H40 1.095790
C10 H39 1.094834
C10 C12 1.524895
C11 H41 1.091559
C11 H42 1.093698
C11 C13 1.536508
C12 H43 1.096419
C12 C14 1.523510
C12 H44 1.094494
C13 H45 1.092171
C13 C15 1.497138
C13 H46 1.089110
C14 C16 1.523441
C14 H47 1.095775
C14 H48 1.095855
C15 C18 1.488157
C15 C17 1.339183
C16 H50 1.094668
C16 H49 1.094652
C16 C21 1.521197
C17 C22 1.484394
C18 C19 1.482684
C19 C20 1.395469
C19 C23 1.389203
C20 C22 1.473268
C20 C24 1.389145
C21 H53 1.091996
C21 H52 1.092089
C21 H51 1.091301
C23 C25 1.386478
C23 H54 1.081747
C24 C26 1.385780
C24 H55 1.081917
C25 H56 1.081928
C25 C26 1.388582
C26 H57 1.081896
C27 C28 1.489164
C28 H59 1.088309
C28 H58 1.092827
C28 H60 1.086839

Solvation input

CPCM Dielectric -0.02645201Eh

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 -1234.90013718 Eh
Nuclear Repulsion 2598.50441257 Eh
Electronic Energy -3833.40454975 Eh
One Electron Energy -6842.87014618 Eh
Two Electron Energy 3009.46559643 Eh
Potential Energy -2464.19439590 Eh
Kinetic Energy 1229.29425872 Eh
Virial Ratio 2.00456024
Dispersion correction -0.030615494 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.83072 32.78544 -0.04528
y -41.86981 42.20342 0.33361
z 47.13973 -47.10999 0.02975
μ [Debye] 0.85907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.90013718 Eh
Final Single Point Energy -1234.93075268
CPCM Dielectric -0.02645201 Eh
Nuclear Repulsion 2598.50441257 Eh
Dispersion correction -0.030615494 Eh

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