GENERAL INFO

Title: Acequinocyl_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345249
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 1.365312
O1 C27 1.356075
O2 C18 1.212224
O3 C22 1.211934
O4 C27 1.198993
C5 H30 1.094881
C5 H29 1.094376
C5 C7 1.526460
C5 C6 1.528211
C6 C8 1.524505
C6 H31 1.094581
C6 H32 1.096434
C7 H34 1.090919
C7 H33 1.093777
C7 C9 1.524208
C8 H36 1.094204
C8 H35 1.095836
C8 C10 1.523423
C9 C11 1.529072
C9 H37 1.094457
C9 H38 1.095234
C10 H39 1.096105
C10 H40 1.095562
C10 C12 1.523181
C11 H42 1.092218
C11 H41 1.092427
C11 C13 1.539320
C12 C14 1.522809
C12 H43 1.096206
C12 H44 1.095621
C13 C15 1.495965
C13 H46 1.093161
C13 H45 1.089485
C14 C16 1.523346
C14 H47 1.096079
C14 H48 1.095736
C15 C17 1.338925
C15 C18 1.489165
C16 H49 1.094887
C16 H50 1.094557
C16 C21 1.520943
C17 C22 1.481980
C18 C19 1.482496
C19 C20 1.395872
C19 C23 1.389099
C20 C22 1.474657
C20 C24 1.389328
C21 H51 1.092005
C21 H52 1.092008
C21 H53 1.091255
C23 H54 1.081892
C23 C25 1.387044
C24 H55 1.081919
C24 C26 1.386273
C25 C26 1.389034
C25 H56 1.082087
C26 H57 1.081927
C27 C28 1.488805
C28 H58 1.086166
C28 H59 1.089585
C28 H60 1.091796

Solvation input

CPCM Dielectric -0.02692725Eh

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 -1234.89524086 Eh
Nuclear Repulsion 2762.65603205 Eh
Electronic Energy -3997.55127290 Eh
One Electron Energy -7171.55667395 Eh
Two Electron Energy 3174.00540105 Eh
Potential Energy -2464.19118771 Eh
Kinetic Energy 1229.29594685 Eh
Virial Ratio 2.00455488
Dispersion correction -0.035129697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.21311 26.37925 0.16614
y 2.23504 -2.07600 0.15904
z 33.15933 -33.20956 -0.05023
μ [Debye] 0.59838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89524086 Eh
Final Single Point Energy -1234.93037055
CPCM Dielectric -0.02692725 Eh
Nuclear Repulsion 2762.65603205 Eh
Dispersion correction -0.035129697 Eh

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