GENERAL INFO

Title: Acequinocyl_CONF177_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345263
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 1.362908
O1 C27 1.356901
O2 C18 1.213124
O3 C22 1.211621
O4 C27 1.198560
C5 H30 1.093678
C5 C7 1.528898
C5 H29 1.094424
C5 C6 1.530193
C6 C8 1.526758
C6 H32 1.093947
C6 H31 1.095452
C7 H34 1.094459
C7 C9 1.529478
C7 H33 1.094718
C8 C10 1.526989
C8 H36 1.094848
C8 H35 1.095077
C9 C11 1.524181
C9 H37 1.092807
C9 H38 1.093838
C10 H39 1.095318
C10 H40 1.095784
C10 C12 1.525412
C11 C13 1.534075
C11 H42 1.093211
C11 H41 1.091835
C12 H44 1.094958
C12 C14 1.524837
C12 H43 1.094713
C13 H45 1.092185
C13 C15 1.497745
C13 H46 1.090392
C14 H47 1.095600
C14 H48 1.094926
C14 C16 1.526511
C15 C17 1.339758
C15 C18 1.488518
C16 H49 1.093669
C16 H50 1.095186
C16 C21 1.522507
C17 C22 1.484844
C18 C19 1.482900
C19 C20 1.395537
C19 C23 1.389520
C20 C22 1.474053
C20 C24 1.389578
C21 H53 1.091366
C21 H52 1.090933
C21 H51 1.092470
C23 H54 1.081677
C23 C25 1.386418
C24 H55 1.081906
C24 C26 1.385878
C25 C26 1.388757
C25 H56 1.081875
C26 H57 1.081829
C27 C28 1.488815
C28 H59 1.091730
C28 H60 1.089944
C28 H58 1.086268

Solvation input

CPCM Dielectric -0.02629113Eh

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 -1234.89412240 Eh
Nuclear Repulsion 2817.42414341 Eh
Electronic Energy -4052.31826581 Eh
One Electron Energy -7281.24587003 Eh
Two Electron Energy 3228.92760422 Eh
Potential Energy -2464.17492637 Eh
Kinetic Energy 1229.28080397 Eh
Virial Ratio 2.00456634
Dispersion correction -0.036844135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.90651 22.19157 0.28506
y -28.00518 28.33034 0.32516
z 11.39990 -11.85079 -0.45089
μ [Debye] 1.58794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.8941224 Eh
Final Single Point Energy -1234.93096653
CPCM Dielectric -0.02629113 Eh
Nuclear Repulsion 2817.42414341 Eh
Dispersion correction -0.036844135 Eh

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