GENERAL INFO

Title: Methoprene_CONF191_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349689
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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 C14 1.404587
O1 C7 1.427225
O2 C20 1.443044
O2 C19 1.332502
O3 C19 1.212406
C4 C5 1.523791
C4 C6 1.524744
C4 H23 1.094053
C4 H24 1.092400
C5 H26 1.095702
C5 C7 1.536495
C5 H25 1.094631
C6 C8 1.529254
C6 H27 1.096522
C6 H28 1.095667
C7 C11 1.528170
C7 C10 1.524891
C8 C9 1.537560
C8 H29 1.097526
C8 C12 1.523438
C9 H30 1.094515
C9 C13 1.490018
C9 H31 1.096171
C10 H33 1.090857
C10 H34 1.090591
C10 H32 1.091918
C11 H36 1.091827
C11 H37 1.091415
C11 H35 1.090545
C12 H38 1.090267
C12 H40 1.091194
C12 H39 1.093412
C13 C15 1.337135
C13 H41 1.086615
C14 H44 1.090765
C14 H42 1.095448
C14 H43 1.095140
C15 H45 1.086724
C15 C16 1.461742
C16 C17 1.495474
C16 C18 1.350670
C17 H46 1.082442
C17 H47 1.091600
C17 H48 1.091658
C18 H49 1.084166
C18 C19 1.466708
C20 C21 1.514068
C20 H50 1.092814
C20 C22 1.516505
C21 H51 1.091418
C21 H52 1.090234
C21 H53 1.090643
C22 H56 1.089636
C22 H54 1.091399
C22 H55 1.090677

Solvation input

CPCM Dielectric -0.02305408Eh

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 -970.28960807 Eh
Nuclear Repulsion 1720.20440931 Eh
Electronic Energy -2690.49401738 Eh
One Electron Energy -4732.82407456 Eh
Two Electron Energy 2042.33005717 Eh
Potential Energy -1935.89636909 Eh
Kinetic Energy 965.60676102 Eh
Virial Ratio 2.00484964
Dispersion correction -0.023478361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.13702 22.45174 -0.68528
y 14.42419 -13.78064 0.64356
z -0.99630 -0.26304 -1.25935
μ [Debye] 3.99453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28960807 Eh
Final Single Point Energy -970.31308643
CPCM Dielectric -0.02305408 Eh
Nuclear Repulsion 1720.20440931 Eh
Dispersion correction -0.023478361 Eh

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