GENERAL INFO

Title: Acequinocyl_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345205
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 1.355793
O1 C17 1.362918
O2 C18 1.213184
O3 C22 1.211617
O4 C27 1.198404
C5 C6 1.526230
C5 H30 1.094951
C5 H29 1.093088
C5 C7 1.523530
C6 C8 1.525102
C6 H32 1.094620
C6 H31 1.095668
C7 C9 1.527892
C7 H34 1.091038
C7 H33 1.094968
C8 C10 1.523287
C8 H36 1.096008
C8 H35 1.094610
C9 H37 1.094581
C9 H38 1.094773
C9 C11 1.529140
C10 H40 1.095872
C10 H39 1.095577
C10 C12 1.522849
C11 H41 1.092706
C11 H42 1.092663
C11 C13 1.536887
C12 C14 1.522718
C12 H43 1.095726
C12 H44 1.095631
C13 H45 1.090884
C13 C15 1.497710
C13 H46 1.089895
C14 H47 1.095688
C14 H48 1.095759
C14 C16 1.523699
C15 C18 1.489180
C15 C17 1.339622
C16 C21 1.521097
C16 H50 1.094746
C16 H49 1.094734
C17 C22 1.481539
C18 C19 1.482939
C19 C23 1.389012
C19 C20 1.396116
C20 C24 1.388766
C20 C22 1.473989
C21 H53 1.091282
C21 H52 1.092032
C21 H51 1.092034
C23 C25 1.386854
C23 H54 1.081995
C24 C26 1.385775
C24 H55 1.081947
C25 H56 1.082040
C25 C26 1.388529
C26 H57 1.082093
C27 C28 1.489407
C28 H59 1.086605
C28 H60 1.089163
C28 H58 1.092471

Solvation input

CPCM Dielectric -0.02629867Eh

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 -1234.89592020 Eh
Nuclear Repulsion 2781.91068631 Eh
Electronic Energy -4016.80660651 Eh
One Electron Energy -7210.31535277 Eh
Two Electron Energy 3193.50874626 Eh
Potential Energy -2464.19140844 Eh
Kinetic Energy 1229.29548823 Eh
Virial Ratio 2.00455581
Dispersion correction -0.035420642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.27448 22.51545 0.24097
y -4.32116 4.52862 0.20746
z 28.92151 -29.26741 -0.34590
μ [Debye] 1.19424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8959202 Eh
Final Single Point Energy -1234.93134085
CPCM Dielectric -0.02629867 Eh
Nuclear Repulsion 2781.91068631 Eh
Dispersion correction -0.035420642 Eh

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