GENERAL INFO

Title: Acequinocyl_CONF334_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345217
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 1.363104
O1 C27 1.358329
O2 C18 1.212939
O3 C22 1.211754
O4 C27 1.198246
C5 C6 1.526418
C5 C7 1.527791
C5 H30 1.094500
C5 H29 1.096116
C6 H32 1.095974
C6 H31 1.093557
C6 C8 1.524054
C7 H34 1.093568
C7 H33 1.094375
C7 C9 1.525944
C8 H35 1.095953
C8 C10 1.527263
C8 H36 1.094941
C9 H37 1.094141
C9 H38 1.093316
C9 C11 1.524471
C10 H40 1.096197
C10 H39 1.093766
C10 C12 1.526002
C11 H41 1.091708
C11 H42 1.093788
C11 C13 1.538631
C12 H43 1.096618
C12 C14 1.527001
C12 H44 1.094234
C13 H46 1.088507
C13 C15 1.500436
C13 H45 1.092701
C14 H48 1.095102
C14 C16 1.524603
C14 H47 1.095753
C15 C17 1.338390
C15 C18 1.489344
C16 H49 1.093463
C16 H50 1.094772
C16 C21 1.521653
C17 C22 1.482831
C18 C19 1.482524
C19 C23 1.389376
C19 C20 1.394965
C20 C24 1.389423
C20 C22 1.472652
C21 H52 1.092163
C21 H53 1.091187
C21 H51 1.092195
C23 H54 1.081727
C23 C25 1.386321
C24 C26 1.385227
C24 H55 1.081753
C25 H56 1.081978
C25 C26 1.388634
C26 H57 1.081750
C27 C28 1.488752
C28 H60 1.089311
C28 H59 1.086402
C28 H58 1.092379

Solvation input

CPCM Dielectric -0.02615359Eh

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 -1234.89454051 Eh
Nuclear Repulsion 2783.43469876 Eh
Electronic Energy -4018.32923928 Eh
One Electron Energy -7213.11407005 Eh
Two Electron Energy 3194.78483077 Eh
Potential Energy -2464.18878075 Eh
Kinetic Energy 1229.29424024 Eh
Virial Ratio 2.00455570
Dispersion correction -0.036049808 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.66474 21.78595 0.12120
y -1.93039 2.17509 0.24470
z 32.27216 -32.59921 -0.32704
μ [Debye] 1.08296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89454051 Eh
Final Single Point Energy -1234.93059032
CPCM Dielectric -0.02615359 Eh
Nuclear Repulsion 2783.43469876 Eh
Dispersion correction -0.036049808 Eh

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