GENERAL INFO

Title: Acequinocyl_CONF169_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345268
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 1.358224
O1 C17 1.362422
O2 C18 1.213203
O3 C22 1.211694
O4 C27 1.197957
C5 H30 1.095029
C5 C6 1.527910
C5 C7 1.529290
C5 H29 1.094996
C6 H32 1.095018
C6 C8 1.524296
C6 H31 1.094766
C7 H34 1.092858
C7 H33 1.095053
C7 C9 1.525874
C8 H36 1.093726
C8 C10 1.523518
C8 H35 1.095862
C9 H37 1.094857
C9 H38 1.094999
C9 C11 1.526224
C10 H39 1.096044
C10 H40 1.095798
C10 C12 1.523435
C11 H41 1.091719
C11 H42 1.093937
C11 C13 1.536228
C12 H44 1.095568
C12 H43 1.095915
C12 C14 1.523139
C13 C15 1.498947
C13 H45 1.091702
C13 H46 1.089238
C14 C16 1.523620
C14 H47 1.096167
C14 H48 1.095705
C15 C18 1.487270
C15 C17 1.339096
C16 H50 1.094553
C16 H49 1.094665
C16 C21 1.521036
C17 C22 1.483149
C18 C19 1.482144
C19 C20 1.395270
C19 C23 1.389104
C20 C24 1.388849
C20 C22 1.473205
C21 H51 1.091204
C21 H52 1.092246
C21 H53 1.091959
C23 H54 1.081662
C23 C25 1.386496
C24 H55 1.081843
C24 C26 1.385770
C25 C26 1.388346
C25 H56 1.082130
C26 H57 1.081769
C27 C28 1.489169
C28 H58 1.092311
C28 H60 1.089222
C28 H59 1.086437

Solvation input

CPCM Dielectric -0.02637516Eh

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 -1234.89741439 Eh
Nuclear Repulsion 2698.38765152 Eh
Electronic Energy -3933.28506590 Eh
One Electron Energy -7042.74461962 Eh
Two Electron Energy 3109.45955372 Eh
Potential Energy -2464.18693232 Eh
Kinetic Energy 1229.28951793 Eh
Virial Ratio 2.00456190
Dispersion correction -0.032736239 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.69872 21.76902 0.07031
y 9.99942 -9.66411 0.33531
z 40.00090 -40.18331 -0.18241
μ [Debye] 0.98656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89741439 Eh
Final Single Point Energy -1234.93015063
CPCM Dielectric -0.02637516 Eh
Nuclear Repulsion 2698.38765152 Eh
Dispersion correction -0.032736239 Eh

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