GENERAL INFO

Title: Acequinocyl_CONF142_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345279
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 1.356543
O1 C17 1.363207
O2 C18 1.213002
O3 C22 1.212126
O4 C27 1.198348
C5 H29 1.093462
C5 H30 1.095942
C5 C7 1.533143
C5 C6 1.528152
C6 H32 1.095800
C6 C8 1.523993
C6 H31 1.095472
C7 H34 1.094367
C7 H33 1.096177
C7 C9 1.525854
C8 H35 1.094278
C8 C10 1.524499
C8 H36 1.094930
C9 H38 1.095675
C9 H37 1.091208
C9 C11 1.521185
C10 H39 1.095213
C10 C12 1.526384
C10 H40 1.095912
C11 H41 1.092310
C11 H42 1.093655
C11 C13 1.535070
C12 H44 1.095855
C12 H43 1.095129
C12 C14 1.524246
C13 H46 1.089942
C13 C15 1.497552
C13 H45 1.092279
C14 C16 1.523559
C14 H47 1.096364
C14 H48 1.094725
C15 C17 1.339586
C15 C18 1.487401
C16 H49 1.094740
C16 C21 1.520879
C16 H50 1.094545
C17 C22 1.483714
C18 C19 1.482888
C19 C20 1.395897
C19 C23 1.389083
C20 C22 1.473184
C20 C24 1.389207
C21 H52 1.092177
C21 H53 1.091962
C21 H51 1.091467
C23 C25 1.386638
C23 H54 1.081613
C24 C26 1.386046
C24 H55 1.081739
C25 H56 1.081914
C25 C26 1.388159
C26 H57 1.081846
C27 C28 1.488948
C28 H60 1.089113
C28 H59 1.091866
C28 H58 1.086217

Solvation input

CPCM Dielectric -0.02599028Eh

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 -1234.89650033 Eh
Nuclear Repulsion 2804.57989516 Eh
Electronic Energy -4039.47639548 Eh
One Electron Energy -7255.85004705 Eh
Two Electron Energy 3216.37365157 Eh
Potential Energy -2464.19090103 Eh
Kinetic Energy 1229.29440070 Eh
Virial Ratio 2.00455717
Dispersion correction -0.034738080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.51010 11.74746 0.23736
y -33.51320 33.96947 0.45627
z 6.12806 -6.22695 -0.09889
μ [Debye] 1.33122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89650033 Eh
Final Single Point Energy -1234.93123841
CPCM Dielectric -0.02599028 Eh
Nuclear Repulsion 2804.57989516 Eh
Dispersion correction -0.034738080 Eh

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