GENERAL INFO

Title: Acequinocyl_CONF454_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345193
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 1.356248
O1 C17 1.365025
O2 C18 1.212991
O3 C22 1.212190
O4 C27 1.198878
C5 H30 1.094561
C5 H29 1.096048
C5 C7 1.524154
C5 C6 1.524231
C6 C8 1.524560
C6 H31 1.095899
C6 H32 1.094904
C7 C9 1.529273
C7 H33 1.092341
C7 H34 1.094950
C8 H35 1.094772
C8 C10 1.527256
C8 H36 1.096162
C9 H37 1.094839
C9 H38 1.095076
C9 C11 1.528504
C10 H39 1.096064
C10 H40 1.094845
C10 C12 1.525370
C11 H42 1.090693
C11 H41 1.092775
C11 C13 1.537223
C12 H44 1.095105
C12 C14 1.524343
C12 H43 1.094761
C13 C15 1.494865
C13 H46 1.093583
C13 H45 1.089757
C14 H47 1.094800
C14 C16 1.526811
C14 H48 1.096121
C15 C17 1.339155
C15 C18 1.487719
C16 C21 1.522222
C16 H49 1.093634
C16 H50 1.095158
C17 C22 1.481766
C18 C19 1.481199
C19 C20 1.395716
C19 C23 1.388953
C20 C22 1.474676
C20 C24 1.389288
C21 H53 1.091388
C21 H52 1.091035
C21 H51 1.092212
C23 H54 1.081698
C23 C25 1.386426
C24 C26 1.386049
C24 H55 1.081825
C25 C26 1.388525
C25 H56 1.081840
C26 H57 1.081898
C27 C28 1.489015
C28 H58 1.091891
C28 H60 1.089564
C28 H59 1.086387

Solvation input

CPCM Dielectric -0.02733546Eh

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 -1234.89411528 Eh
Nuclear Repulsion 2749.73684245 Eh
Electronic Energy -3984.63095773 Eh
One Electron Energy -7145.51287910 Eh
Two Electron Energy 3160.88192137 Eh
Potential Energy -2464.18171397 Eh
Kinetic Energy 1229.28759869 Eh
Virial Ratio 2.00456079
Dispersion correction -0.035033208 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.25742 23.33091 0.07349
y 5.90515 -5.63492 0.27023
z 35.08190 -35.25178 -0.16988
μ [Debye] 0.83255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89411528 Eh
Final Single Point Energy -1234.92914849
CPCM Dielectric -0.02733546 Eh
Nuclear Repulsion 2749.73684245 Eh
Dispersion correction -0.035033208 Eh

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