GENERAL INFO

Title: Acequinocyl_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345248
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 1.363040
O1 C27 1.358614
O2 C18 1.213064
O3 C22 1.211908
O4 C27 1.198612
C5 H30 1.094068
C5 C6 1.526393
C5 C7 1.527517
C5 H29 1.096388
C6 H31 1.094387
C6 H32 1.096068
C6 C8 1.522777
C7 H34 1.093468
C7 H33 1.094222
C7 C9 1.526245
C8 H35 1.094828
C8 H36 1.095001
C8 C10 1.527067
C9 H37 1.094215
C9 H38 1.093123
C9 C11 1.523306
C10 C12 1.527812
C10 H40 1.095035
C10 H39 1.094970
C11 H41 1.091639
C11 H42 1.093809
C11 C13 1.538530
C12 H44 1.095029
C12 H43 1.094163
C12 C14 1.523993
C13 C15 1.501601
C13 H46 1.088307
C13 H45 1.093193
C14 C16 1.523576
C14 H48 1.096314
C14 H47 1.095318
C15 C17 1.338800
C15 C18 1.489855
C16 H49 1.093748
C16 C21 1.520931
C16 H50 1.094867
C17 C22 1.482631
C18 C19 1.482966
C19 C23 1.389483
C19 C20 1.394812
C20 C24 1.389036
C20 C22 1.472229
C21 H51 1.091339
C21 H52 1.091646
C21 H53 1.092098
C23 C25 1.386354
C23 H54 1.081652
C24 C26 1.385571
C24 H55 1.081795
C25 H56 1.081894
C25 C26 1.388335
C26 H57 1.081839
C27 C28 1.488781
C28 H59 1.089488
C28 H60 1.092138
C28 H58 1.086520

Solvation input

CPCM Dielectric -0.02614049Eh

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 -1234.89470611 Eh
Nuclear Repulsion 2879.84116256 Eh
Electronic Energy -4114.73586867 Eh
One Electron Energy -7406.30067475 Eh
Two Electron Energy 3291.56480608 Eh
Potential Energy -2464.19288907 Eh
Kinetic Energy 1229.29818297 Eh
Virial Ratio 2.00455262
Dispersion correction -0.039054973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.85797 11.12834 0.27037
y -11.43828 11.66395 0.22566
z 28.93197 -29.35087 -0.41890
μ [Debye] 1.39105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89470611 Eh
Final Single Point Energy -1234.93376108
CPCM Dielectric -0.02614049 Eh
Nuclear Repulsion 2879.84116256 Eh
Dispersion correction -0.039054973 Eh

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