GENERAL INFO

Title: Acequinocyl_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345285
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 1.357762
O1 C17 1.364256
O2 C18 1.212852
O3 C22 1.212422
O4 C27 1.197834
C5 C7 1.525435
C5 H29 1.094854
C5 H30 1.095077
C5 C6 1.527843
C6 H31 1.094601
C6 H32 1.094764
C6 C8 1.525818
C7 H33 1.092175
C7 C9 1.527537
C7 H34 1.094969
C8 H36 1.093644
C8 C10 1.527054
C8 H35 1.094557
C9 H38 1.094680
C9 C11 1.526878
C9 H37 1.094847
C10 H40 1.095288
C10 H39 1.095108
C10 C12 1.527989
C11 C13 1.535227
C11 H41 1.092801
C11 H42 1.091480
C12 C14 1.524451
C12 H44 1.094773
C12 H43 1.094773
C13 H46 1.092861
C13 H45 1.089712
C13 C15 1.497826
C14 H47 1.095889
C14 H48 1.094869
C14 C16 1.523462
C15 C17 1.337989
C15 C18 1.489043
C16 H50 1.094565
C16 C21 1.521436
C16 H49 1.094626
C17 C22 1.478830
C18 C19 1.483469
C19 C23 1.389650
C19 C20 1.396095
C20 C22 1.473925
C20 C24 1.388890
C21 H52 1.092290
C21 H53 1.091373
C21 H51 1.092026
C23 C25 1.386507
C23 H54 1.081750
C24 H55 1.081843
C24 C26 1.385780
C25 C26 1.388194
C25 H56 1.081816
C26 H57 1.081848
C27 C28 1.488676
C28 H58 1.086263
C28 H59 1.089741
C28 H60 1.091778

Solvation input

CPCM Dielectric -0.02741359Eh

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 -1234.89325941 Eh
Nuclear Repulsion 2834.01663070 Eh
Electronic Energy -4068.90989012 Eh
One Electron Energy -7313.88546225 Eh
Two Electron Energy 3244.97557213 Eh
Potential Energy -2464.19616519 Eh
Kinetic Energy 1229.30290578 Eh
Virial Ratio 2.00454758
Dispersion correction -0.037864049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.37116 24.87676 -0.49440
y -17.87709 17.44591 -0.43118
z 21.66114 -20.88277 0.77837
μ [Debye] 2.58740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89325941 Eh
Final Single Point Energy -1234.93112346
CPCM Dielectric -0.02741359 Eh
Nuclear Repulsion 2834.0166307 Eh
Dispersion correction -0.037864049 Eh

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