GENERAL INFO

Title: Acequinocyl_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345197
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 1.357221
O1 C17 1.363391
O2 C18 1.212437
O3 C22 1.212096
O4 C27 1.198525
C5 H30 1.095047
C5 C7 1.525519
C5 H29 1.095045
C5 C6 1.528141
C6 H31 1.096162
C6 H32 1.094628
C6 C8 1.525010
C7 H33 1.092325
C7 C9 1.523795
C7 H34 1.092940
C8 H35 1.094466
C8 H36 1.095947
C8 C10 1.523139
C9 H37 1.094919
C9 H38 1.094930
C9 C11 1.526981
C10 H40 1.096262
C10 H39 1.095648
C10 C12 1.523121
C11 H42 1.093262
C11 H41 1.093008
C11 C13 1.537872
C12 H43 1.095599
C12 C14 1.522693
C12 H44 1.095786
C13 H46 1.090208
C13 H45 1.092829
C13 C15 1.499008
C14 H47 1.095773
C14 C16 1.523365
C14 H48 1.096227
C15 C18 1.490651
C15 C17 1.339648
C16 H49 1.094617
C16 H50 1.094966
C16 C21 1.520764
C17 C22 1.481859
C18 C19 1.483020
C19 C23 1.389105
C19 C20 1.395341
C20 C24 1.389244
C20 C22 1.473909
C21 H53 1.091276
C21 H51 1.091965
C21 H52 1.092099
C23 C25 1.386786
C23 H54 1.081658
C24 C26 1.386098
C24 H55 1.081798
C25 H56 1.081825
C25 C26 1.388656
C26 H57 1.081815
C27 C28 1.488354
C28 H60 1.086372
C28 H58 1.088549
C28 H59 1.092025

Solvation input

CPCM Dielectric -0.02664461Eh

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 -1234.89436441 Eh
Nuclear Repulsion 2783.63044161 Eh
Electronic Energy -4018.52480602 Eh
One Electron Energy -7213.48057114 Eh
Two Electron Energy 3194.95576512 Eh
Potential Energy -2464.18996525 Eh
Kinetic Energy 1229.29560084 Eh
Virial Ratio 2.00455445
Dispersion correction -0.035498573 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.01457 23.17611 0.16154
y -4.05666 4.12486 0.06819
z 28.49454 -28.59178 -0.09724
μ [Debye] 0.50963

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89436441 Eh
Final Single Point Energy -1234.92986298
CPCM Dielectric -0.02664461 Eh
Nuclear Repulsion 2783.63044161 Eh
Dispersion correction -0.035498573 Eh

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