GENERAL INFO

Title: Acequinocyl_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345174
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 1.361973
O1 C27 1.358818
O2 C18 1.212803
O3 C22 1.211967
O4 C27 1.198448
C5 H30 1.094342
C5 C6 1.526135
C5 C7 1.529515
C5 H29 1.096253
C6 H31 1.093291
C6 H32 1.095715
C6 C8 1.523820
C7 H34 1.093085
C7 H33 1.093865
C7 C9 1.528049
C8 H36 1.094767
C8 C10 1.527766
C8 H35 1.096076
C9 H37 1.093909
C9 H38 1.090410
C9 C11 1.523757
C10 H40 1.096388
C10 H39 1.094787
C10 C12 1.525973
C11 H41 1.091947
C11 H42 1.093430
C11 C13 1.539855
C12 H43 1.096047
C12 H44 1.095082
C12 C14 1.523717
C13 H46 1.087649
C13 H45 1.093217
C13 C15 1.502419
C14 C16 1.523653
C14 H47 1.095764
C14 H48 1.095571
C15 C17 1.339298
C15 C18 1.490516
C16 H49 1.094527
C16 H50 1.094777
C16 C21 1.521535
C17 C22 1.484043
C18 C19 1.483055
C19 C23 1.389054
C19 C20 1.394807
C20 C24 1.389176
C20 C22 1.472381
C21 H51 1.092417
C21 H53 1.092237
C21 H52 1.091360
C23 C25 1.386696
C23 H54 1.081727
C24 C26 1.385927
C24 H55 1.081972
C25 C26 1.388654
C25 H56 1.082008
C26 H57 1.082089
C27 C28 1.488803
C28 H60 1.086670
C28 H58 1.089573
C28 H59 1.092871

Solvation input

CPCM Dielectric -0.02598199Eh

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 -1234.89365447 Eh
Nuclear Repulsion 2861.42623521 Eh
Electronic Energy -4096.31988968 Eh
One Electron Energy -7369.33261658 Eh
Two Electron Energy 3273.01272690 Eh
Potential Energy -2464.17584365 Eh
Kinetic Energy 1229.28218918 Eh
Virial Ratio 2.00456483
Dispersion correction -0.038557614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.35751 14.54951 0.19200
y -8.78718 8.93944 0.15226
z 24.07764 -24.52921 -0.45157
μ [Debye] 1.30590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89365447 Eh
Final Single Point Energy -1234.93221209
CPCM Dielectric -0.02598199 Eh
Nuclear Repulsion 2861.42623521 Eh
Dispersion correction -0.038557614 Eh

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