GENERAL INFO

Title: Methoprene_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349691
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 1.404834
O1 C7 1.427695
O2 C19 1.333195
O2 C20 1.441641
O3 C19 1.213264
C4 C5 1.525080
C4 H24 1.094148
C4 H23 1.090485
C4 C6 1.527823
C5 H25 1.096284
C5 H26 1.094486
C5 C7 1.532812
C6 H27 1.095063
C6 H28 1.096588
C6 C8 1.535188
C7 C10 1.528431
C7 C11 1.527570
C8 C9 1.541538
C8 H29 1.096851
C8 C12 1.524428
C9 C13 1.488826
C9 H30 1.095426
C9 H31 1.094618
C10 H32 1.090904
C10 H34 1.091975
C10 H33 1.091319
C11 H37 1.091579
C11 H35 1.091242
C11 H36 1.091364
C12 H40 1.092050
C12 H38 1.091514
C12 H39 1.093139
C13 C15 1.337486
C13 H41 1.086365
C14 H43 1.095483
C14 H44 1.095066
C14 H42 1.089981
C15 H45 1.086698
C15 C16 1.459627
C16 C17 1.496316
C16 C18 1.351003
C17 H46 1.092975
C17 H48 1.090837
C17 H47 1.082888
C18 C19 1.465340
C18 H49 1.084405
C20 H50 1.092353
C20 C21 1.517171
C20 C22 1.513063
C21 H52 1.090645
C21 H51 1.091746
C21 H53 1.090671
C22 H55 1.091627
C22 H54 1.090837
C22 H56 1.090106

Solvation input

CPCM Dielectric -0.02233328Eh

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 -970.28591311 Eh
Nuclear Repulsion 1949.83275335 Eh
Electronic Energy -2920.11866646 Eh
One Electron Energy -5193.19303201 Eh
Two Electron Energy 2273.07436555 Eh
Potential Energy -1935.88793101 Eh
Kinetic Energy 965.60201790 Eh
Virial Ratio 2.00485075
Dispersion correction -0.028942934 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.90712 13.85598 -1.05113
y 9.83732 -9.32832 0.50899
z 4.81171 -4.19680 0.61491
μ [Debye] 3.35485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28591311 Eh
Final Single Point Energy -970.31485604
CPCM Dielectric -0.02233328 Eh
Nuclear Repulsion 1949.83275335 Eh
Dispersion correction -0.028942934 Eh

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