GENERAL INFO

Title: Acequinocyl_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345241
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 1.363165
O1 C27 1.355101
O2 C18 1.212875
O3 C22 1.212562
O4 C27 1.198968
C5 H30 1.095026
C5 H29 1.094897
C5 C7 1.523317
C5 C6 1.527519
C6 H32 1.095248
C6 C8 1.525965
C6 H31 1.095963
C7 H33 1.095001
C7 H34 1.091749
C7 C9 1.528582
C8 C10 1.523923
C8 H35 1.095369
C8 H36 1.094022
C9 H38 1.094446
C9 H37 1.093907
C9 C11 1.529805
C10 C12 1.528111
C10 H40 1.094915
C10 H39 1.094960
C11 H41 1.093330
C11 H42 1.092511
C11 C13 1.537933
C12 H43 1.095361
C12 H44 1.094993
C12 C14 1.526966
C13 C15 1.496500
C13 H46 1.090604
C13 H45 1.091172
C14 H47 1.095198
C14 C16 1.522852
C14 H48 1.093554
C15 C18 1.488621
C15 C17 1.339335
C16 H49 1.094808
C16 H50 1.093617
C16 C21 1.521169
C17 C22 1.480669
C18 C19 1.483110
C19 C23 1.389184
C19 C20 1.396170
C20 C24 1.389331
C20 C22 1.474351
C21 H53 1.092387
C21 H52 1.092139
C21 H51 1.091284
C23 H54 1.081788
C23 C25 1.386589
C24 C26 1.386084
C24 H55 1.081653
C25 H56 1.081968
C25 C26 1.388662
C26 H57 1.081937
C27 C28 1.488580
C28 H60 1.086407
C28 H59 1.092026
C28 H58 1.089716

Solvation input

CPCM Dielectric -0.02605518Eh

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 -1234.89378116 Eh
Nuclear Repulsion 2865.26607258 Eh
Electronic Energy -4100.15985375 Eh
One Electron Energy -7377.38296474 Eh
Two Electron Energy 3277.22311099 Eh
Potential Energy -2464.17811791 Eh
Kinetic Energy 1229.28433674 Eh
Virial Ratio 2.00456318
Dispersion correction -0.038163105 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.93451 14.17402 0.23951
y -13.17274 13.32666 0.15392
z 26.65940 -26.98773 -0.32833
μ [Debye] 1.10460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89378116 Eh
Final Single Point Energy -1234.93194427
CPCM Dielectric -0.02605518 Eh
Nuclear Repulsion 2865.26607258 Eh
Dispersion correction -0.038163105 Eh

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