GENERAL INFO

Title: Acequinocyl_CONF347_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345213
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 1.362675
O1 C27 1.357557
O2 C18 1.212895
O3 C22 1.212158
O4 C27 1.197100
C5 C7 1.528400
C5 H29 1.094254
C5 C6 1.526177
C5 H30 1.096199
C6 H31 1.096016
C6 H32 1.094354
C6 C8 1.523358
C7 H34 1.093752
C7 H33 1.092905
C7 C9 1.526127
C8 H35 1.095068
C8 H36 1.094819
C8 C10 1.527475
C9 H38 1.094079
C9 C11 1.524790
C9 H37 1.094269
C10 H39 1.095215
C10 C12 1.527506
C10 H40 1.095002
C11 H42 1.090698
C11 H41 1.093459
C11 C13 1.539362
C12 H44 1.094265
C12 H43 1.094912
C12 C14 1.523042
C13 H45 1.088189
C13 H46 1.092957
C13 C15 1.500711
C14 C16 1.524172
C14 H48 1.095097
C14 H47 1.096301
C15 C17 1.338475
C15 C18 1.488842
C16 C21 1.520850
C16 H50 1.094682
C16 H49 1.094861
C17 C22 1.481259
C18 C19 1.483374
C19 C23 1.389330
C19 C20 1.395480
C20 C24 1.389318
C20 C22 1.472710
C21 H52 1.092128
C21 H53 1.092025
C21 H51 1.091255
C23 C25 1.386309
C23 H54 1.081648
C24 C26 1.385548
C24 H55 1.081826
C25 C26 1.388386
C25 H56 1.082029
C26 H57 1.081765
C27 C28 1.489505
C28 H60 1.090169
C28 H59 1.086260
C28 H58 1.092145

Solvation input

CPCM Dielectric -0.02684371Eh

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 -1234.89447659 Eh
Nuclear Repulsion 2815.47630338 Eh
Electronic Energy -4050.37077997 Eh
One Electron Energy -7276.82062485 Eh
Two Electron Energy 3226.44984489 Eh
Potential Energy -2464.19861496 Eh
Kinetic Energy 1229.30413836 Eh
Virial Ratio 2.00454756
Dispersion correction -0.036538682 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.67447 6.54562 -0.12885
y 37.21208 -36.37480 0.83728
z -6.01408 5.78539 -0.22869
μ [Debye] 2.23034

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89447659 Eh
Final Single Point Energy -1234.93101527
CPCM Dielectric -0.02684371 Eh
Nuclear Repulsion 2815.47630338 Eh
Dispersion correction -0.036538682 Eh

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