GENERAL INFO

Title: Acequinocyl_CONF197_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345259
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 1.356681
O1 C17 1.364311
O2 C18 1.212804
O3 C22 1.211447
O4 C27 1.198505
C5 C6 1.528626
C5 H30 1.094599
C5 H29 1.094520
C5 C7 1.529497
C6 H32 1.093461
C6 C8 1.524289
C6 H31 1.094739
C7 C9 1.523432
C7 H33 1.094707
C7 H34 1.094855
C8 C10 1.526007
C8 H35 1.094598
C8 H36 1.095247
C9 C11 1.523161
C9 H38 1.091847
C9 H37 1.095537
C10 H40 1.095841
C10 H39 1.095355
C10 C12 1.525265
C11 C13 1.537061
C11 H41 1.092925
C11 H42 1.092009
C12 H44 1.096315
C12 H43 1.095005
C12 C14 1.523078
C13 C15 1.497331
C13 H45 1.089706
C13 H46 1.092456
C14 H48 1.094716
C14 H47 1.096206
C14 C16 1.523607
C15 C18 1.487667
C15 C17 1.339211
C16 H49 1.094800
C16 H50 1.094942
C16 C21 1.520609
C17 C22 1.483773
C18 C19 1.482140
C19 C23 1.389134
C19 C20 1.395455
C20 C24 1.389135
C20 C22 1.474241
C21 H52 1.092098
C21 H53 1.091338
C21 H51 1.092056
C23 C25 1.386333
C23 H54 1.081759
C24 H55 1.081911
C24 C26 1.385960
C25 H56 1.081905
C25 C26 1.388481
C26 H57 1.081828
C27 C28 1.488820
C28 H58 1.086273
C28 H59 1.089759
C28 H60 1.091499

Solvation input

CPCM Dielectric -0.02621384Eh

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 -1234.89650696 Eh
Nuclear Repulsion 2791.09545619 Eh
Electronic Energy -4025.99196316 Eh
One Electron Energy -7228.59133096 Eh
Two Electron Energy 3202.59936781 Eh
Potential Energy -2464.19854247 Eh
Kinetic Energy 1229.30203551 Eh
Virial Ratio 2.00455093
Dispersion correction -0.034924851 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.95913 18.15341 0.19428
y -1.64750 1.80774 0.16024
z 36.59168 -36.82136 -0.22968
μ [Debye] 0.86635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89650696 Eh
Final Single Point Energy -1234.93143181
CPCM Dielectric -0.02621384 Eh
Nuclear Repulsion 2791.09545619 Eh
Dispersion correction -0.034924851 Eh

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