GENERAL INFO

Title: Methoprene_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349557
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 1.404524
O1 C7 1.427385
O2 C19 1.333166
O2 C20 1.441746
O3 C19 1.212466
C4 H23 1.093744
C4 C5 1.524064
C4 C6 1.525702
C4 H24 1.092523
C5 H26 1.094141
C5 H25 1.096042
C5 C7 1.537326
C6 H27 1.095851
C6 H28 1.096151
C6 C8 1.531131
C7 C10 1.528347
C7 C11 1.524400
C8 C12 1.526147
C8 H29 1.096532
C8 C9 1.541657
C9 H31 1.094346
C9 C13 1.490711
C9 H30 1.096935
C10 H32 1.091113
C10 H34 1.091630
C10 H33 1.092213
C11 H36 1.092150
C11 H37 1.091143
C11 H35 1.090198
C12 H39 1.093101
C12 H38 1.091770
C12 H40 1.091625
C13 H41 1.086584
C13 C15 1.337155
C14 H44 1.095376
C14 H42 1.091159
C14 H43 1.095342
C15 H45 1.086615
C15 C16 1.460360
C16 C17 1.495763
C16 C18 1.351010
C17 H48 1.082590
C17 H46 1.091528
C17 H47 1.092408
C18 C19 1.466492
C18 H49 1.084262
C20 H50 1.092693
C20 C21 1.516886
C20 C22 1.513633
C21 H53 1.091603
C21 H52 1.090092
C21 H51 1.090660
C22 H55 1.091570
C22 H54 1.090826
C22 H56 1.090071

Solvation input

CPCM Dielectric -0.02300995Eh

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 -970.28505044 Eh
Nuclear Repulsion 1902.84241147 Eh
Electronic Energy -2873.12746190 Eh
One Electron Energy -5098.14434020 Eh
Two Electron Energy 2225.01687829 Eh
Potential Energy -1935.88187052 Eh
Kinetic Energy 965.59682008 Eh
Virial Ratio 2.00485527
Dispersion correction -0.028352193 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.33330 15.17668 -1.15662
y 5.53403 -6.00897 -0.47494
z 2.10973 -2.00694 0.10279
μ [Debye] 3.18882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28505044 Eh
Final Single Point Energy -970.31340263
CPCM Dielectric -0.02300995 Eh
Nuclear Repulsion 1902.84241147 Eh
Dispersion correction -0.028352193 Eh

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