GENERAL INFO

Title: Acequinocyl_CONF428_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345200
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 1.356158
O1 C17 1.363476
O2 C18 1.212813
O3 C22 1.211958
O4 C27 1.197700
C5 C7 1.526490
C5 H30 1.093967
C5 H29 1.095007
C5 C6 1.526606
C6 H32 1.094444
C6 H31 1.095067
C6 C8 1.526065
C7 H33 1.094368
C7 H34 1.093783
C7 C9 1.528530
C8 H35 1.092828
C8 C10 1.523429
C8 H36 1.094935
C9 H38 1.094876
C9 H37 1.094301
C9 C11 1.531496
C10 C12 1.523101
C10 H39 1.096043
C10 H40 1.095130
C11 H41 1.092285
C11 H42 1.091321
C11 C13 1.537929
C12 C14 1.522374
C12 H43 1.095592
C12 H44 1.095927
C13 H46 1.093739
C13 C15 1.494993
C13 H45 1.089222
C14 H47 1.095939
C14 H48 1.095943
C14 C16 1.522792
C15 C18 1.487041
C15 C17 1.340072
C16 H50 1.094964
C16 H49 1.094496
C16 C21 1.520806
C17 C22 1.482893
C18 C19 1.482328
C19 C23 1.388994
C19 C20 1.395753
C20 C24 1.389264
C20 C22 1.473799
C21 H53 1.091134
C21 H51 1.092123
C21 H52 1.092319
C23 C25 1.386410
C23 H54 1.081807
C24 C26 1.385887
C24 H55 1.081767
C25 H56 1.081941
C25 C26 1.388824
C26 H57 1.082000
C27 C28 1.489043
C28 H58 1.086261
C28 H59 1.089591
C28 H60 1.091682

Solvation input

CPCM Dielectric -0.02672425Eh

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 -1234.89253123 Eh
Nuclear Repulsion 2826.26882300 Eh
Electronic Energy -4061.16135423 Eh
One Electron Energy -7298.97449651 Eh
Two Electron Energy 3237.81314227 Eh
Potential Energy -2464.19435240 Eh
Kinetic Energy 1229.30182116 Eh
Virial Ratio 2.00454787
Dispersion correction -0.037221351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.39496 18.49852 0.10355
y -2.20345 2.43718 0.23374
z 28.43888 -28.84289 -0.40401
μ [Debye] 1.21523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89253123 Eh
Final Single Point Energy -1234.92975259
CPCM Dielectric -0.02672425 Eh
Nuclear Repulsion 2826.268823 Eh
Dispersion correction -0.037221351 Eh

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