GENERAL INFO

Title: Acequinocyl_CONF122_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345284
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 1.357955
O1 C17 1.363345
O2 C18 1.213131
O3 C22 1.212462
O4 C27 1.197829
C5 H29 1.094917
C5 H30 1.095381
C5 C7 1.525464
C5 C6 1.527363
C6 H31 1.095767
C6 H32 1.094540
C6 C8 1.524312
C7 C9 1.527133
C7 H33 1.095121
C7 H34 1.091827
C8 H36 1.095761
C8 C10 1.523715
C8 H35 1.094443
C9 H37 1.095159
C9 H38 1.095196
C9 C11 1.527113
C10 H40 1.096111
C10 H39 1.094385
C10 C12 1.524744
C11 H41 1.091616
C11 H42 1.092641
C11 C13 1.535640
C12 H44 1.095088
C12 C14 1.525253
C12 H43 1.095554
C13 H46 1.089673
C13 C15 1.499117
C13 H45 1.092850
C14 H47 1.095730
C14 H48 1.094973
C14 C16 1.524196
C15 C18 1.488852
C15 C17 1.338297
C16 C21 1.521545
C16 H50 1.094989
C16 H49 1.093448
C17 C22 1.479618
C18 C19 1.484202
C19 C23 1.389409
C19 C20 1.396283
C20 C24 1.388794
C20 C22 1.473493
C21 H52 1.091234
C21 H51 1.092244
C21 H53 1.092199
C23 H54 1.081803
C23 C25 1.386905
C24 C26 1.385713
C24 H55 1.081997
C25 H56 1.082098
C25 C26 1.388274
C26 H57 1.082009
C27 C28 1.489249
C28 H60 1.089939
C28 H58 1.086239
C28 H59 1.092070

Solvation input

CPCM Dielectric -0.02709045Eh

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 -1234.89489185 Eh
Nuclear Repulsion 2762.63383355 Eh
Electronic Energy -3997.52872540 Eh
One Electron Energy -7171.17565642 Eh
Two Electron Energy 3173.64693102 Eh
Potential Energy -2464.18765156 Eh
Kinetic Energy 1229.29275971 Eh
Virial Ratio 2.00455720
Dispersion correction -0.034830933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.76751 24.45965 -0.30785
y -4.88429 4.74449 -0.13981
z 33.73637 -32.87622 0.86015
μ [Debye] 2.34916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.89489185 Eh
Final Single Point Energy -1234.92972278
CPCM Dielectric -0.02709045 Eh
Nuclear Repulsion 2762.63383355 Eh
Dispersion correction -0.034830933 Eh

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