GENERAL INFO

Title: Acequinocyl_CONF240_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345244
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 1.363208
O1 C27 1.357044
O2 C18 1.213159
O3 C22 1.211570
O4 C27 1.198806
C5 H29 1.095375
C5 C6 1.523481
C5 H30 1.094682
C5 C7 1.523195
C6 C8 1.523060
C6 H31 1.095517
C6 H32 1.095890
C7 H34 1.095879
C7 C9 1.523883
C7 H33 1.094780
C8 H36 1.095835
C8 H35 1.095428
C8 C10 1.523222
C9 H38 1.094378
C9 H37 1.094332
C9 C11 1.524325
C10 C12 1.523454
C10 H39 1.095885
C10 H40 1.095631
C11 H41 1.093662
C11 C13 1.537070
C11 H42 1.091692
C12 H44 1.095617
C12 C14 1.523221
C12 H43 1.095737
C13 C15 1.496424
C13 H46 1.091955
C13 H45 1.089087
C14 C16 1.523440
C14 H48 1.095785
C14 H47 1.095856
C15 C17 1.339438
C15 C18 1.488427
C16 H50 1.094583
C16 C21 1.521288
C16 H49 1.094558
C17 C22 1.484699
C18 C19 1.482092
C19 C23 1.389101
C19 C20 1.395657
C20 C22 1.473830
C20 C24 1.389363
C21 H53 1.092110
C21 H51 1.091207
C21 H52 1.092030
C23 H54 1.081692
C23 C25 1.386336
C24 H55 1.081885
C24 C26 1.385872
C25 H56 1.081932
C25 C26 1.388575
C26 H57 1.081900
C27 C28 1.489602
C28 H58 1.088890
C28 H60 1.086407
C28 H59 1.092729

Solvation input

CPCM Dielectric -0.02672996Eh

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 -1234.90168715 Eh
Nuclear Repulsion 2548.19738993 Eh
Electronic Energy -3783.09907708 Eh
One Electron Energy -6742.31184633 Eh
Two Electron Energy 2959.21276924 Eh
Potential Energy -2464.19596311 Eh
Kinetic Energy 1229.29427596 Eh
Virial Ratio 2.00456149
Dispersion correction -0.029555101 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -42.32459 42.64173 0.31714
y -43.56231 43.43111 -0.13119
z 51.44012 -51.65452 -0.21440
μ [Debye] 1.02858

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.90168715 Eh
Final Single Point Energy -1234.93124225
CPCM Dielectric -0.02672996 Eh
Nuclear Repulsion 2548.19738993 Eh
Dispersion correction -0.029555101 Eh

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