GENERAL INFO

Title: Acequinocyl_CONF370_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345210
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 1.356476
O1 C17 1.363797
O2 C18 1.213047
O3 C22 1.211609
O4 C27 1.198566
C5 C7 1.529301
C5 H30 1.094841
C5 H29 1.094438
C5 C6 1.524902
C6 H32 1.095011
C6 C8 1.524004
C6 H31 1.094851
C7 C9 1.527371
C7 H34 1.094591
C7 H33 1.094958
C8 C10 1.526031
C8 H36 1.095840
C8 H35 1.094799
C9 H38 1.093419
C9 C11 1.530277
C9 H37 1.090567
C10 C12 1.524780
C10 H39 1.096033
C10 H40 1.095173
C11 C13 1.536553
C11 H42 1.092913
C11 H41 1.092199
C12 H44 1.095090
C12 C14 1.525331
C12 H43 1.095123
C13 H46 1.090329
C13 C15 1.499685
C13 H45 1.090709
C14 C16 1.525584
C14 H47 1.095069
C14 H48 1.095797
C15 C18 1.487235
C15 C17 1.339747
C16 H50 1.094724
C16 C21 1.522025
C16 H49 1.093699
C17 C22 1.482439
C18 C19 1.483247
C19 C23 1.389168
C19 C20 1.395460
C20 C24 1.389128
C20 C22 1.472955
C21 H51 1.091104
C21 H52 1.091332
C21 H53 1.092472
C23 C25 1.386316
C23 H54 1.081679
C24 H55 1.081955
C24 C26 1.385585
C25 C26 1.388590
C25 H56 1.081949
C26 H57 1.081868
C27 C28 1.489142
C28 H59 1.092395
C28 H58 1.088923
C28 H60 1.086589

Solvation input

CPCM Dielectric -0.02684001Eh

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 -1234.89422104 Eh
Nuclear Repulsion 2787.22532078 Eh
Electronic Energy -4022.11954182 Eh
One Electron Energy -7220.72467245 Eh
Two Electron Energy 3198.60513063 Eh
Potential Energy -2464.18263963 Eh
Kinetic Energy 1229.28841858 Eh
Virial Ratio 2.00456020
Dispersion correction -0.035502407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.53495 21.73321 0.19826
y -2.16398 2.38286 0.21888
z 35.93833 -36.20697 -0.26864
μ [Debye] 1.01475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89422104 Eh
Final Single Point Energy -1234.92972345
CPCM Dielectric -0.02684001 Eh
Nuclear Repulsion 2787.22532078 Eh
Dispersion correction -0.035502407 Eh

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