GENERAL INFO

Title: Acequinocyl_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345203
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 1.363379
O1 C27 1.355660
O2 C18 1.213091
O3 C22 1.211682
O4 C27 1.198236
C5 H29 1.093148
C5 C6 1.524943
C5 H30 1.095301
C5 C7 1.523168
C6 C8 1.526629
C6 H31 1.095449
C6 H32 1.095003
C7 C9 1.528696
C7 H34 1.092531
C7 H33 1.095246
C8 H35 1.093816
C8 C10 1.524376
C8 H36 1.096062
C9 H37 1.094266
C9 H38 1.094718
C9 C11 1.529732
C10 H40 1.096249
C10 H39 1.094657
C10 C12 1.525056
C11 H42 1.092738
C11 C13 1.536989
C11 H41 1.092692
C12 H43 1.095045
C12 H44 1.096144
C12 C14 1.524402
C13 H45 1.091007
C13 C15 1.497189
C13 H46 1.090100
C14 H47 1.096213
C14 H48 1.095131
C14 C16 1.523411
C15 C18 1.488732
C15 C17 1.339758
C16 H50 1.094825
C16 C21 1.520759
C16 H49 1.094822
C17 C22 1.481208
C18 C19 1.482739
C19 C23 1.389273
C19 C20 1.395883
C20 C24 1.389355
C20 C22 1.474072
C21 H53 1.092016
C21 H52 1.092096
C21 H51 1.091390
C23 H54 1.081755
C23 C25 1.386110
C24 C26 1.385477
C24 H55 1.082029
C25 H56 1.081901
C25 C26 1.388801
C26 H57 1.081793
C27 C28 1.489768
C28 H58 1.086682
C28 H60 1.092470
C28 H59 1.088869

Solvation input

CPCM Dielectric -0.02626801Eh

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 -1234.89418181 Eh
Nuclear Repulsion 2814.05757448 Eh
Electronic Energy -4048.95175629 Eh
One Electron Energy -7274.53203756 Eh
Two Electron Energy 3225.58028127 Eh
Potential Energy -2464.18682307 Eh
Kinetic Energy 1229.29264126 Eh
Virial Ratio 2.00455672
Dispersion correction -0.036542144 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.44652 17.65879 0.21226
y -0.27502 0.46813 0.19311
z 29.40715 -29.78888 -0.38173
μ [Debye] 1.21387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89418181 Eh
Final Single Point Energy -1234.93072395
CPCM Dielectric -0.02626801 Eh
Nuclear Repulsion 2814.05757448 Eh
Dispersion correction -0.036542144 Eh

Report data Creative Commons License
This HTML file Creative Commons License