GENERAL INFO

Title: Methoprene_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349559
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 1.406041
O1 C7 1.428572
O2 C19 1.333801
O2 C20 1.442760
O3 C19 1.212766
C4 H24 1.094147
C4 C5 1.524483
C4 H23 1.091491
C4 C6 1.525880
C5 H25 1.095649
C5 H26 1.094747
C5 C7 1.536022
C6 H28 1.096728
C6 H27 1.095375
C6 C8 1.534633
C7 C11 1.524450
C7 C10 1.529094
C8 H29 1.097099
C8 C9 1.539262
C8 C12 1.524977
C9 C13 1.489166
C9 H30 1.096561
C9 H31 1.094648
C10 H33 1.092070
C10 H34 1.091683
C10 H32 1.091139
C11 H37 1.092173
C11 H35 1.091153
C11 H36 1.090522
C12 H38 1.091332
C12 H39 1.093046
C12 H40 1.091954
C13 C15 1.337970
C13 H41 1.086231
C14 H44 1.095450
C14 H42 1.095453
C14 H43 1.091089
C15 H45 1.086694
C15 C16 1.460438
C16 C17 1.495934
C16 C18 1.351316
C17 H48 1.082562
C17 H46 1.091185
C17 H47 1.092816
C18 C19 1.465971
C18 H49 1.084392
C20 C21 1.513620
C20 H50 1.092488
C20 C22 1.516781
C21 H53 1.090218
C21 H51 1.090738
C21 H52 1.091546
C22 H56 1.091635
C22 H55 1.090195
C22 H54 1.090710

Solvation input

CPCM Dielectric -0.02223002Eh

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 -970.28768490 Eh
Nuclear Repulsion 1900.81931856 Eh
Electronic Energy -2871.10700346 Eh
One Electron Energy -5094.51843746 Eh
Two Electron Energy 2223.41143399 Eh
Potential Energy -1935.87630907 Eh
Kinetic Energy 965.58862417 Eh
Virial Ratio 2.00486652
Dispersion correction -0.027941126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.98029 15.02180 -0.95849
y 4.05624 -4.57264 -0.51640
z 4.83997 -3.63618 1.20379
μ [Debye] 4.12561

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2876849 Eh
Final Single Point Energy -970.31562602
CPCM Dielectric -0.02223002 Eh
Nuclear Repulsion 1900.81931856 Eh
Dispersion correction -0.027941126 Eh

Report data Creative Commons License
This HTML file Creative Commons License