GENERAL INFO

Title: Methoprene_CONF625_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349582
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 1.405774
O1 C7 1.430685
O2 C20 1.441871
O2 C19 1.332944
O3 C19 1.212694
C4 H24 1.094839
C4 C6 1.524387
C4 H23 1.092483
C4 C5 1.525620
C5 C7 1.536207
C5 H25 1.096201
C5 H26 1.095119
C6 H28 1.096721
C6 H27 1.095478
C6 C8 1.529233
C7 C10 1.528023
C7 C11 1.524106
C8 H29 1.096232
C8 C9 1.540018
C8 C12 1.525452
C9 H31 1.096172
C9 H30 1.092403
C9 C13 1.491678
C10 H33 1.092535
C10 H34 1.091903
C10 H32 1.090699
C11 H37 1.089579
C11 H36 1.092781
C11 H35 1.092427
C12 H38 1.092409
C12 H40 1.091756
C12 H39 1.092011
C13 C15 1.337532
C13 H41 1.086067
C14 H42 1.091367
C14 H43 1.095001
C14 H44 1.095134
C15 C16 1.461188
C15 H45 1.087051
C16 C18 1.350529
C16 C17 1.495883
C17 H48 1.083351
C17 H46 1.092066
C17 H47 1.092069
C18 H49 1.084691
C18 C19 1.466709
C20 C22 1.516938
C20 C21 1.513865
C20 H50 1.092781
C21 H52 1.090919
C21 H51 1.090335
C21 H53 1.092100
C22 H55 1.090898
C22 H54 1.091879
C22 H56 1.090301

Solvation input

CPCM Dielectric -0.02346417Eh

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 -970.28695455 Eh
Nuclear Repulsion 1834.48374974 Eh
Electronic Energy -2804.77070429 Eh
One Electron Energy -4961.40066247 Eh
Two Electron Energy 2156.62995818 Eh
Potential Energy -1935.87096403 Eh
Kinetic Energy 965.58400948 Eh
Virial Ratio 2.00487057
Dispersion correction -0.025012541 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15935 16.61151 -1.54784
y 8.12139 -8.09997 0.02142
z 0.90412 -1.59572 -0.69160
μ [Debye] 4.30952

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28695455 Eh
Final Single Point Energy -970.31196709
CPCM Dielectric -0.02346417 Eh
Nuclear Repulsion 1834.48374974 Eh
Dispersion correction -0.025012541 Eh

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