GENERAL INFO

Title: Acequinocyl_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345211
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 1.358116
O1 C17 1.363193
O2 C18 1.213023
O3 C22 1.212187
O4 C27 1.197572
C5 H30 1.095195
C5 C6 1.527141
C5 H29 1.094845
C5 C7 1.525022
C6 H31 1.096070
C6 C8 1.523818
C6 H32 1.094522
C7 H34 1.092019
C7 C9 1.526371
C7 H33 1.095227
C8 C10 1.523369
C8 H36 1.095908
C8 H35 1.094532
C9 C11 1.526229
C9 H37 1.094628
C9 H38 1.094895
C10 C12 1.522952
C10 H39 1.095717
C10 H40 1.095768
C11 C13 1.535591
C11 H42 1.092887
C11 H41 1.091061
C12 H43 1.094349
C12 H44 1.096210
C12 C14 1.523313
C13 H46 1.089722
C13 H45 1.093177
C13 C15 1.500153
C14 C16 1.526735
C14 H48 1.094853
C14 H47 1.095910
C15 C18 1.488860
C15 C17 1.338819
C16 H50 1.093590
C16 H49 1.095107
C16 C21 1.522603
C17 C22 1.480263
C18 C19 1.484677
C19 C23 1.389511
C19 C20 1.395953
C20 C24 1.389061
C20 C22 1.472978
C21 H52 1.091174
C21 H53 1.092443
C21 H51 1.091281
C23 H54 1.081624
C23 C25 1.386817
C24 C26 1.385677
C24 H55 1.081961
C25 C26 1.388490
C25 H56 1.081903
C26 H57 1.082072
C27 C28 1.489101
C28 H58 1.089558
C28 H59 1.086370
C28 H60 1.092061

Solvation input

CPCM Dielectric -0.02690342Eh

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 -1234.89490791 Eh
Nuclear Repulsion 2795.90633722 Eh
Electronic Energy -4030.80124513 Eh
One Electron Energy -7237.65582567 Eh
Two Electron Energy 3206.85458054 Eh
Potential Energy -2464.19342330 Eh
Kinetic Energy 1229.29851538 Eh
Virial Ratio 2.00455251
Dispersion correction -0.036424340 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.03488 18.79375 -0.24113
y -1.50704 1.42676 -0.08028
z 29.93674 -29.09131 0.84543
μ [Debye] 2.24391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89490791 Eh
Final Single Point Energy -1234.93133226
CPCM Dielectric -0.02690342 Eh
Nuclear Repulsion 2795.90633722 Eh
Dispersion correction -0.036424340 Eh

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