GENERAL INFO

Title: Acequinocyl_CONF269_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345238
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 1.355758
O1 C17 1.363354
O2 C18 1.213167
O3 C22 1.211649
O4 C27 1.198895
C5 H29 1.094785
C5 C6 1.526858
C5 H30 1.094807
C5 C7 1.527673
C6 H31 1.094927
C6 H32 1.094489
C6 C8 1.524106
C7 H34 1.094728
C7 H33 1.094928
C7 C9 1.524046
C8 C10 1.523474
C8 H35 1.096409
C8 H36 1.093825
C9 H37 1.096212
C9 H38 1.092974
C9 C11 1.521444
C10 C12 1.526582
C10 H40 1.095004
C10 H39 1.095110
C11 C13 1.534405
C11 H41 1.093399
C11 H42 1.092880
C12 H44 1.094137
C12 H43 1.095002
C12 C14 1.528660
C13 H45 1.090202
C13 H46 1.091871
C13 C15 1.496768
C14 C16 1.527188
C14 H47 1.095114
C14 H48 1.093955
C15 C18 1.487926
C15 C17 1.339602
C16 H49 1.093816
C16 H50 1.094127
C16 C21 1.521018
C17 C22 1.483370
C18 C19 1.482747
C19 C23 1.389247
C19 C20 1.395507
C20 C24 1.388956
C20 C22 1.473095
C21 H52 1.091436
C21 H53 1.091357
C21 H51 1.092511
C23 C25 1.386539
C23 H54 1.081676
C24 C26 1.385495
C24 H55 1.081718
C25 H56 1.081908
C25 C26 1.388466
C26 H57 1.081893
C27 C28 1.488801
C28 H58 1.088617
C28 H59 1.092583
C28 H60 1.086693

Solvation input

CPCM Dielectric -0.02588182Eh

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 -1234.89666766 Eh
Nuclear Repulsion 2825.58660606 Eh
Electronic Energy -4060.48327372 Eh
One Electron Energy -7297.82499744 Eh
Two Electron Energy 3237.34172372 Eh
Potential Energy -2464.19169224 Eh
Kinetic Energy 1229.29502458 Eh
Virial Ratio 2.00455679
Dispersion correction -0.036584025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.42600 9.77028 0.34429
y -12.51647 12.66161 0.14514
z 36.22000 -36.65870 -0.43870
μ [Debye] 1.46469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89666766 Eh
Final Single Point Energy -1234.93325169
CPCM Dielectric -0.02588182 Eh
Nuclear Repulsion 2825.58660606 Eh
Dispersion correction -0.036584025 Eh

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