GENERAL INFO

Title: Acequinocyl_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345186
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 1.364316
O1 C27 1.355858
O2 C18 1.212854
O3 C22 1.211890
O4 C27 1.198810
C5 H30 1.095127
C5 H29 1.094596
C5 C7 1.523436
C5 C6 1.526592
C6 C8 1.525402
C6 H32 1.095028
C6 H31 1.095565
C7 C9 1.524789
C7 H33 1.095969
C7 H34 1.091768
C8 C10 1.523563
C8 H36 1.096591
C8 H35 1.094637
C9 C11 1.528545
C9 H37 1.094268
C9 H38 1.095628
C10 H40 1.095968
C10 H39 1.095621
C10 C12 1.523382
C11 H42 1.092173
C11 H41 1.092372
C11 C13 1.537084
C12 C14 1.523589
C12 H43 1.096243
C12 H44 1.094617
C13 C15 1.495934
C13 H46 1.093143
C13 H45 1.089537
C14 H47 1.094716
C14 H48 1.096041
C14 C16 1.526842
C15 C18 1.487727
C15 C17 1.339578
C16 C21 1.522227
C16 H49 1.093607
C16 H50 1.095057
C17 C22 1.482341
C18 C19 1.482496
C19 C20 1.395734
C19 C23 1.389335
C20 C24 1.389279
C20 C22 1.473855
C21 H53 1.091066
C21 H52 1.092333
C21 H51 1.091438
C23 H54 1.081751
C23 C25 1.386537
C24 C26 1.385754
C24 H55 1.081796
C25 H56 1.081967
C25 C26 1.388656
C26 H57 1.082037
C27 C28 1.489166
C28 H58 1.086447
C28 H60 1.092144
C28 H59 1.089323

Solvation input

CPCM Dielectric -0.02667908Eh

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 -1234.89576748 Eh
Nuclear Repulsion 2779.12885880 Eh
Electronic Energy -4014.02462628 Eh
One Electron Energy -7204.67690039 Eh
Two Electron Energy 3190.65227412 Eh
Potential Energy -2464.19380294 Eh
Kinetic Energy 1229.29803546 Eh
Virial Ratio 2.00455360
Dispersion correction -0.035384899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.28154 21.44616 0.16462
y -0.39555 0.56862 0.17308
z 30.80233 -31.07424 -0.27191
μ [Debye] 0.91995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89576748 Eh
Final Single Point Energy -1234.93115238
CPCM Dielectric -0.02667908 Eh
Nuclear Repulsion 2779.1288588 Eh
Dispersion correction -0.035384899 Eh

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