GENERAL INFO

Title: Methoprene_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349640
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 1.428284
O1 C14 1.405593
O2 C19 1.333567
O2 C20 1.441422
O3 C19 1.213026
C4 C5 1.534068
C4 H24 1.094085
C4 C6 1.528311
C4 H23 1.090485
C5 C7 1.535841
C5 H26 1.094389
C5 H25 1.094578
C6 H27 1.095422
C6 H28 1.094458
C6 C8 1.535392
C7 C11 1.528545
C7 C10 1.527542
C8 C9 1.539413
C8 H29 1.097349
C8 C12 1.524965
C9 C13 1.488508
C9 H30 1.096359
C9 H31 1.094584
C10 H34 1.090241
C10 H32 1.090894
C10 H33 1.091748
C11 H37 1.091013
C11 H36 1.092361
C11 H35 1.091521
C12 H38 1.093051
C12 H40 1.091488
C12 H39 1.091985
C13 C15 1.337330
C13 H41 1.086422
C14 H43 1.094908
C14 H44 1.095615
C14 H42 1.090505
C15 H45 1.086739
C15 C16 1.459760
C16 C17 1.495578
C16 C18 1.350976
C17 H47 1.092547
C17 H46 1.091178
C17 H48 1.082730
C18 C19 1.465555
C18 H49 1.084419
C20 C22 1.513412
C20 C21 1.516998
C20 H50 1.092382
C21 H53 1.090546
C21 H52 1.090741
C21 H51 1.091634
C22 H54 1.090078
C22 H56 1.091416
C22 H55 1.090840

Solvation input

CPCM Dielectric -0.02160791Eh

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 -970.28418351 Eh
Nuclear Repulsion 1970.15969198 Eh
Electronic Energy -2940.44387549 Eh
One Electron Energy -5233.31984057 Eh
Two Electron Energy 2292.87596508 Eh
Potential Energy -1935.88149840 Eh
Kinetic Energy 965.59731488 Eh
Virial Ratio 2.00485385
Dispersion correction -0.031220293 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.70255 12.98707 -0.71548
y 8.06732 -7.82762 0.23970
z 7.30820 -6.03039 1.27781
μ [Debye] 3.77196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28418351 Eh
Final Single Point Energy -970.31540381
CPCM Dielectric -0.02160791 Eh
Nuclear Repulsion 1970.15969198 Eh
Dispersion correction -0.031220293 Eh

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