GENERAL INFO

Title: Acequinocyl_CONF175_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345264
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 1.358798
O1 C17 1.361878
O2 C18 1.212801
O3 C22 1.212559
O4 C27 1.197175
C5 C6 1.527363
C5 H30 1.094943
C5 H29 1.094963
C5 C7 1.529316
C6 H31 1.094786
C6 C8 1.524490
C6 H32 1.094592
C7 H34 1.095241
C7 H33 1.092448
C7 C9 1.524226
C8 H36 1.095805
C8 H35 1.094665
C8 C10 1.524063
C9 H38 1.095011
C9 H37 1.094815
C9 C11 1.524517
C10 H39 1.095714
C10 C12 1.523625
C10 H40 1.096015
C11 H42 1.090365
C11 H41 1.093514
C11 C13 1.538129
C12 C14 1.523035
C12 H43 1.095331
C12 H44 1.093924
C13 C15 1.497169
C13 H46 1.093552
C13 H45 1.088765
C14 C16 1.523087
C14 H47 1.095790
C14 H48 1.096085
C15 C18 1.486635
C15 C17 1.339266
C16 H50 1.095053
C16 H49 1.094681
C16 C21 1.521217
C17 C22 1.482471
C18 C19 1.483709
C19 C23 1.388817
C19 C20 1.395777
C20 C24 1.389053
C20 C22 1.471981
C21 H53 1.092088
C21 H51 1.092327
C21 H52 1.091240
C23 C25 1.386879
C23 H54 1.081853
C24 C26 1.385792
C24 H55 1.082049
C25 H56 1.081842
C25 C26 1.388507
C26 H57 1.081882
C27 C28 1.489055
C28 H58 1.092084
C28 H59 1.089612
C28 H60 1.086230

Solvation input

CPCM Dielectric -0.02673777Eh

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 -1234.89660860 Eh
Nuclear Repulsion 2792.95706342 Eh
Electronic Energy -4027.85367201 Eh
One Electron Energy -7231.64621803 Eh
Two Electron Energy 3203.79254601 Eh
Potential Energy -2464.19608717 Eh
Kinetic Energy 1229.29947857 Eh
Virial Ratio 2.00455311
Dispersion correction -0.034917309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.30091 16.86795 -0.43296
y -7.96014 8.18818 0.22804
z 31.32719 -30.07409 1.25310
μ [Debye] 3.41938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8966086 Eh
Final Single Point Energy -1234.9315259
CPCM Dielectric -0.02673777 Eh
Nuclear Repulsion 2792.95706342 Eh
Dispersion correction -0.034917309 Eh

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