GENERAL INFO

Title: Acequinocyl_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345256
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 1.362940
O1 C27 1.357028
O2 C18 1.212904
O3 C22 1.212047
O4 C27 1.198469
C5 H29 1.095275
C5 C6 1.527569
C5 H30 1.094972
C5 C7 1.525268
C6 H31 1.094717
C6 H32 1.096272
C6 C8 1.524823
C7 C9 1.525924
C7 H33 1.089941
C7 H34 1.095307
C8 C10 1.524453
C8 H35 1.096254
C8 H36 1.092761
C9 H37 1.095072
C9 H38 1.094996
C9 C11 1.525704
C10 H40 1.095131
C10 C12 1.526526
C10 H39 1.095871
C11 H41 1.092705
C11 H42 1.090649
C11 C13 1.537109
C12 H44 1.095027
C12 H43 1.095946
C12 C14 1.523966
C13 C15 1.498070
C13 H46 1.094141
C13 H45 1.090121
C14 H48 1.096336
C14 C16 1.523174
C14 H47 1.093904
C15 C18 1.488726
C15 C17 1.340737
C16 H50 1.094655
C16 C21 1.521243
C16 H49 1.094999
C17 C22 1.484127
C18 C19 1.481713
C19 C23 1.388434
C19 C20 1.394717
C20 C24 1.388661
C20 C22 1.472885
C21 H52 1.092059
C21 H53 1.091311
C21 H51 1.091807
C23 C25 1.386860
C23 H54 1.081852
C24 C26 1.386303
C24 H55 1.081906
C25 H56 1.081942
C25 C26 1.388705
C26 H57 1.081916
C27 C28 1.488594
C28 H60 1.088893
C28 H58 1.092540
C28 H59 1.086482

Solvation input

CPCM Dielectric -0.02619110Eh

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 -1234.89408832 Eh
Nuclear Repulsion 2870.01466088 Eh
Electronic Energy -4104.90874920 Eh
One Electron Energy -7386.58788876 Eh
Two Electron Energy 3281.67913956 Eh
Potential Energy -2464.18421337 Eh
Kinetic Energy 1229.29012505 Eh
Virial Ratio 2.00455870
Dispersion correction -0.038780719 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.05068 13.25186 0.20117
y -10.23842 10.36756 0.12914
z 24.31113 -24.45786 -0.14672
μ [Debye] 0.71296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89408832 Eh
Final Single Point Energy -1234.93286904
CPCM Dielectric -0.0261911 Eh
Nuclear Repulsion 2870.01466088 Eh
Dispersion correction -0.038780719 Eh

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