GENERAL INFO

Title: Methoprene_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349719
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 1.404735
O1 C7 1.427555
O2 C19 1.332993
O2 C20 1.442888
O3 C19 1.212293
C4 H23 1.093921
C4 C5 1.523946
C4 C6 1.526045
C4 H24 1.092650
C5 H26 1.094165
C5 H25 1.096105
C5 C7 1.536868
C6 H27 1.095982
C6 H28 1.096145
C6 C8 1.531197
C7 C10 1.528845
C7 C11 1.524331
C8 C12 1.526170
C8 H29 1.096471
C8 C9 1.540901
C9 H31 1.094408
C9 C13 1.490803
C9 H30 1.096956
C10 H33 1.090937
C10 H32 1.091328
C10 H34 1.091825
C11 H37 1.091980
C11 H35 1.090790
C11 H36 1.089824
C12 H39 1.093036
C12 H38 1.091670
C12 H40 1.091672
C13 H41 1.086488
C13 C15 1.337256
C14 H42 1.095501
C14 H43 1.091124
C14 H44 1.095631
C15 H45 1.086611
C15 C16 1.460549
C16 C18 1.351195
C16 C17 1.495895
C17 H48 1.082292
C17 H46 1.091119
C17 H47 1.092595
C18 H49 1.084260
C18 C19 1.466656
C20 C21 1.516892
C20 C22 1.513704
C20 H50 1.092652
C21 H52 1.091576
C21 H51 1.089869
C21 H53 1.090863
C22 H55 1.091417
C22 H54 1.090897
C22 H56 1.090142

Solvation input

CPCM Dielectric -0.02314707Eh

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 -970.28518160 Eh
Nuclear Repulsion 1900.12479691 Eh
Electronic Energy -2870.40997851 Eh
One Electron Energy -5092.69630831 Eh
Two Electron Energy 2222.28632980 Eh
Potential Energy -1935.88190006 Eh
Kinetic Energy 965.59671846 Eh
Virial Ratio 2.00485551
Dispersion correction -0.028302557 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.57077 15.38622 -1.18456
y 5.50112 -5.96609 -0.46497
z 1.89034 -1.78142 0.10893
μ [Debye] 3.24638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2851816 Eh
Final Single Point Energy -970.31348415
CPCM Dielectric -0.02314707 Eh
Nuclear Repulsion 1900.12479691 Eh
Dispersion correction -0.028302557 Eh

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