GENERAL INFO

Title: Methoprene_CONF232_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349668
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 1.404037
O1 C7 1.426539
O2 C19 1.333230
O2 C20 1.442709
O3 C19 1.212427
C4 H23 1.094848
C4 C6 1.524625
C4 C5 1.525061
C4 H24 1.091777
C5 H25 1.094204
C5 C7 1.533524
C5 H26 1.096132
C6 C8 1.530160
C6 H27 1.096584
C6 H28 1.095917
C7 C10 1.528299
C7 C11 1.528814
C8 C12 1.524476
C8 H29 1.097520
C8 C9 1.538606
C9 H31 1.095925
C9 C13 1.490189
C9 H30 1.094337
C10 H34 1.091445
C10 H33 1.091167
C10 H32 1.091138
C11 H37 1.092135
C11 H36 1.091541
C11 H35 1.091046
C12 H38 1.091113
C12 H40 1.093442
C12 H39 1.090298
C13 C15 1.337153
C13 H41 1.086631
C14 H44 1.091098
C14 H42 1.095247
C14 H43 1.095699
C15 C16 1.461586
C15 H45 1.086715
C16 C18 1.350779
C16 C17 1.495847
C17 H47 1.082416
C17 H48 1.091700
C17 H46 1.091558
C18 H49 1.084233
C18 C19 1.466860
C20 C21 1.516699
C20 H50 1.092692
C20 C22 1.514074
C21 H53 1.091505
C21 H51 1.090766
C21 H52 1.089873
C22 H56 1.090715
C22 H55 1.090186
C22 H54 1.091531

Solvation input

CPCM Dielectric -0.02230546Eh

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 -970.28918015 Eh
Nuclear Repulsion 1714.22253523 Eh
Electronic Energy -2684.51171538 Eh
One Electron Energy -4721.15474246 Eh
Two Electron Energy 2036.64302708 Eh
Potential Energy -1935.88425201 Eh
Kinetic Energy 965.59507186 Eh
Virial Ratio 2.00486136
Dispersion correction -0.023144194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.31947 23.96168 -1.35778
y 13.25344 -12.72954 0.52391
z 0.32335 -0.60616 -0.28281
μ [Debye] 3.76841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28918015 Eh
Final Single Point Energy -970.31232434
CPCM Dielectric -0.02230546 Eh
Nuclear Repulsion 1714.22253523 Eh
Dispersion correction -0.023144194 Eh

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