GENERAL INFO

Title: Acequinocyl_CONF420_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345201
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 1.354755
O1 C17 1.365260
O2 C18 1.212989
O3 C22 1.211459
O4 C27 1.199578
C5 C7 1.526252
C5 H29 1.095590
C5 H30 1.095102
C5 C6 1.524944
C6 H32 1.096176
C6 H31 1.092800
C6 C8 1.525528
C7 H34 1.095237
C7 C9 1.525192
C7 H33 1.094902
C8 C10 1.527305
C8 H35 1.096239
C8 H36 1.094507
C9 H37 1.094797
C9 H38 1.094211
C9 C11 1.521740
C10 H40 1.096166
C10 H39 1.094649
C10 C12 1.525718
C11 H42 1.093847
C11 C13 1.535154
C11 H41 1.092538
C12 H43 1.096325
C12 H44 1.092844
C12 C14 1.524623
C13 H45 1.092022
C13 C15 1.497505
C13 H46 1.089927
C14 H48 1.096092
C14 H47 1.095126
C14 C16 1.526757
C15 C18 1.487880
C15 C17 1.339503
C16 C21 1.521990
C16 H50 1.094789
C16 H49 1.093777
C17 C22 1.482985
C18 C19 1.482979
C19 C20 1.395650
C19 C23 1.389526
C20 C24 1.389261
C20 C22 1.473288
C21 H52 1.090401
C21 H51 1.092507
C21 H53 1.091472
C23 H54 1.081678
C23 C25 1.386425
C24 C26 1.385483
C24 H55 1.081872
C25 C26 1.388541
C25 H56 1.081849
C26 H57 1.081786
C27 C28 1.489054
C28 H59 1.089367
C28 H60 1.086275
C28 H58 1.091932

Solvation input

CPCM Dielectric -0.02617884Eh

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 -1234.89791512 Eh
Nuclear Repulsion 2683.89653633 Eh
Electronic Energy -3918.79445146 Eh
One Electron Energy -7014.30700688 Eh
Two Electron Energy 3095.51255543 Eh
Potential Energy -2464.19144696 Eh
Kinetic Energy 1229.29353184 Eh
Virial Ratio 2.00455903
Dispersion correction -0.031689219 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.74286 15.91292 0.17006
y -42.36905 42.80135 0.43229
z 29.42359 -29.35330 0.07030
μ [Debye] 1.19421

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89791512 Eh
Final Single Point Energy -1234.92960434
CPCM Dielectric -0.02617884 Eh
Nuclear Repulsion 2683.89653633 Eh
Dispersion correction -0.031689219 Eh

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