GENERAL INFO

Title: Acequinocyl_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345166
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 1.356491
O1 C17 1.361992
O2 C18 1.213223
O3 C22 1.211626
O4 C27 1.198110
C5 H30 1.094532
C5 H29 1.093882
C5 C7 1.529203
C5 C6 1.524917
C6 H31 1.094426
C6 H32 1.095978
C6 C8 1.523408
C7 C9 1.528397
C7 H34 1.094708
C7 H33 1.094860
C8 C10 1.522877
C8 H36 1.095721
C8 H35 1.095614
C9 C11 1.532905
C9 H38 1.093294
C9 H37 1.090901
C10 H39 1.095855
C10 C12 1.522276
C10 H40 1.096049
C11 C13 1.536037
C11 H41 1.092082
C11 H42 1.092665
C12 C14 1.523355
C12 H43 1.095598
C12 H44 1.095750
C13 H46 1.090071
C13 H45 1.090953
C13 C15 1.500292
C14 C16 1.522766
C14 H47 1.095672
C14 H48 1.095687
C15 C18 1.487694
C15 C17 1.340396
C16 H49 1.094495
C16 H50 1.094810
C16 C21 1.521213
C17 C22 1.482378
C18 C19 1.483499
C19 C23 1.389375
C19 C20 1.395704
C20 C22 1.473210
C20 C24 1.389368
C21 H53 1.092329
C21 H52 1.092026
C21 H51 1.091227
C23 C25 1.386409
C23 H54 1.081785
C24 C26 1.385504
C24 H55 1.081897
C25 H56 1.081993
C25 C26 1.388642
C26 H57 1.081933
C27 C28 1.489389
C28 H58 1.089075
C28 H60 1.086611
C28 H59 1.092401

Solvation input

CPCM Dielectric -0.02686906Eh

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 -1234.89590246 Eh
Nuclear Repulsion 2803.76651637 Eh
Electronic Energy -4038.66241883 Eh
One Electron Energy -7253.72369224 Eh
Two Electron Energy 3215.06127341 Eh
Potential Energy -2464.18771615 Eh
Kinetic Energy 1229.29181369 Eh
Virial Ratio 2.00455879
Dispersion correction -0.036823907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.47468 19.66086 0.18618
y -1.98629 2.19768 0.21139
z 27.57057 -27.99164 -0.42107
μ [Debye] 1.28770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89590246 Eh
Final Single Point Energy -1234.93272636
CPCM Dielectric -0.02686906 Eh
Nuclear Repulsion 2803.76651637 Eh
Dispersion correction -0.036823907 Eh

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