GENERAL INFO

Title: Methoprene_CONF434_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349616
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 C7 1.430530
O1 C14 1.405365
O2 C20 1.442574
O2 C19 1.332936
O3 C19 1.212352
C4 H23 1.091548
C4 H24 1.094067
C4 C5 1.526241
C4 C6 1.524266
C5 H25 1.095342
C5 H26 1.095752
C5 C7 1.535581
C6 H28 1.096443
C6 H27 1.095232
C6 C8 1.529631
C7 C11 1.529681
C7 C10 1.523634
C8 H29 1.095991
C8 C9 1.543116
C8 C12 1.525043
C9 H31 1.095499
C9 H30 1.092256
C9 C13 1.491994
C10 H33 1.092379
C10 H32 1.092001
C10 H34 1.089547
C11 H35 1.092233
C11 H36 1.091970
C11 H37 1.090152
C12 H39 1.092415
C12 H38 1.091788
C12 H40 1.091836
C13 H41 1.085985
C13 C15 1.337705
C14 H43 1.091124
C14 H44 1.095021
C14 H42 1.095176
C15 H45 1.086898
C15 C16 1.460405
C16 C18 1.350803
C16 C17 1.495081
C17 H46 1.082761
C17 H47 1.092095
C17 H48 1.091422
C18 H49 1.084359
C18 C19 1.466070
C20 C21 1.513748
C20 C22 1.516493
C20 H50 1.092588
C21 H52 1.090669
C21 H51 1.090175
C21 H53 1.091565
C22 H54 1.091551
C22 H56 1.090019
C22 H55 1.090674

Solvation input

CPCM Dielectric -0.02314778Eh

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 -970.28610222 Eh
Nuclear Repulsion 1888.30488250 Eh
Electronic Energy -2858.59098471 Eh
One Electron Energy -5068.74779304 Eh
Two Electron Energy 2210.15680833 Eh
Potential Energy -1935.88795994 Eh
Kinetic Energy 965.60185772 Eh
Virial Ratio 2.00485111
Dispersion correction -0.026636304 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.23300 12.56652 -0.66648
y 5.95074 -6.26759 -0.31685
z 1.61456 -2.23632 -0.62176
μ [Debye] 2.45276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28610222 Eh
Final Single Point Energy -970.31273852
CPCM Dielectric -0.02314778 Eh
Nuclear Repulsion 1888.3048825 Eh
Dispersion correction -0.026636304 Eh

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