GENERAL INFO

Title: Acequinocyl_CONF317_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345222
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 1.362826
O1 C27 1.357302
O2 C18 1.212723
O3 C22 1.212192
O4 C27 1.198736
C5 H30 1.094805
C5 H29 1.094728
C5 C7 1.531110
C5 C6 1.524699
C6 H31 1.094427
C6 H32 1.096044
C6 C8 1.525034
C7 C9 1.526874
C7 H34 1.094519
C7 H33 1.094815
C8 H36 1.095478
C8 H35 1.095284
C8 C10 1.524157
C9 H38 1.093792
C9 H37 1.091401
C9 C11 1.525917
C10 H39 1.096253
C10 H40 1.094313
C10 C12 1.524723
C11 C13 1.537549
C11 H41 1.092444
C11 H42 1.093464
C12 C14 1.528004
C12 H44 1.096034
C12 H43 1.094355
C13 C15 1.497606
C13 H46 1.090573
C13 H45 1.090956
C14 H48 1.096603
C14 H47 1.094748
C14 C16 1.525483
C15 C18 1.488045
C15 C17 1.339774
C16 H49 1.094598
C16 H50 1.093103
C16 C21 1.520753
C17 C22 1.482538
C18 C19 1.482351
C19 C20 1.395379
C19 C23 1.388991
C20 C24 1.388924
C20 C22 1.473454
C21 H51 1.092086
C21 H53 1.091269
C21 H52 1.092452
C23 C25 1.386505
C23 H54 1.081555
C24 C26 1.386043
C24 H55 1.081877
C25 H56 1.081837
C25 C26 1.388436
C26 H57 1.081660
C27 C28 1.488369
C28 H59 1.091975
C28 H60 1.086356
C28 H58 1.088842

Solvation input

CPCM Dielectric -0.02658282Eh

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 -1234.89527925 Eh
Nuclear Repulsion 2841.89139776 Eh
Electronic Energy -4076.78667701 Eh
One Electron Energy -7330.41589816 Eh
Two Electron Energy 3253.62922114 Eh
Potential Energy -2464.18049756 Eh
Kinetic Energy 1229.28521831 Eh
Virial Ratio 2.00456368
Dispersion correction -0.037370842 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.10626 15.21030 0.10405
y -10.02481 10.06779 0.04298
z 25.79626 -25.98111 -0.18486
μ [Debye] 0.55014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89527925 Eh
Final Single Point Energy -1234.93265009
CPCM Dielectric -0.02658282 Eh
Nuclear Repulsion 2841.89139776 Eh
Dispersion correction -0.037370842 Eh

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