GENERAL INFO

Title: Acequinocyl_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345178
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 1.362666
O1 C27 1.358602
O2 C18 1.212864
O3 C22 1.211876
O4 C27 1.198318
C5 H30 1.094541
C5 C6 1.525922
C5 C7 1.527795
C5 H29 1.096158
C6 H31 1.093368
C6 H32 1.095729
C6 C8 1.523239
C7 H34 1.093591
C7 H33 1.094448
C7 C9 1.526454
C8 H36 1.094978
C8 C10 1.526633
C8 H35 1.095921
C9 H37 1.094123
C9 H38 1.093673
C9 C11 1.524850
C10 H40 1.096014
C10 H39 1.095063
C10 C12 1.525051
C11 H41 1.091582
C11 H42 1.093807
C11 C13 1.538759
C12 H43 1.096264
C12 H44 1.095294
C12 C14 1.522910
C13 C15 1.500508
C13 H46 1.088523
C13 H45 1.092614
C14 H47 1.095938
C14 C16 1.522662
C14 H48 1.095881
C15 C17 1.338492
C15 C18 1.489071
C16 H50 1.094527
C16 C21 1.520749
C16 H49 1.094554
C17 C22 1.482919
C18 C19 1.483045
C19 C23 1.389210
C19 C20 1.395518
C20 C24 1.389265
C20 C22 1.472827
C21 H52 1.092052
C21 H51 1.091318
C21 H53 1.092299
C23 C25 1.386728
C23 H54 1.081640
C24 C26 1.385809
C24 H55 1.081769
C25 H56 1.081947
C25 C26 1.388373
C26 H57 1.081963
C27 C28 1.488347
C28 H58 1.086330
C28 H59 1.089405
C28 H60 1.092035

Solvation input

CPCM Dielectric -0.02630744Eh

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 -1234.89593877 Eh
Nuclear Repulsion 2801.68788991 Eh
Electronic Energy -4036.58382868 Eh
One Electron Energy -7249.54951554 Eh
Two Electron Energy 3212.96568686 Eh
Potential Energy -2464.19227004 Eh
Kinetic Energy 1229.29633127 Eh
Virial Ratio 2.00455513
Dispersion correction -0.036776899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.93359 18.04536 0.11178
y -1.51292 1.72228 0.20937
z 30.32666 -30.64585 -0.31919
μ [Debye] 1.01101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89593877 Eh
Final Single Point Energy -1234.93271567
CPCM Dielectric -0.02630744 Eh
Nuclear Repulsion 2801.68788991 Eh
Dispersion correction -0.036776899 Eh

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