GENERAL INFO

Title: Methoprene_CONF157_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349703
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 1.404515
O1 C7 1.426702
O2 C20 1.442608
O2 C19 1.333078
O3 C19 1.212581
C4 C6 1.525404
C4 H23 1.092284
C4 C5 1.525264
C4 H24 1.094534
C5 H26 1.094282
C5 H25 1.096059
C5 C7 1.533014
C6 H28 1.096621
C6 H27 1.095604
C6 C8 1.530086
C7 C11 1.528267
C7 C10 1.528562
C8 H29 1.097423
C8 C12 1.524195
C8 C9 1.536874
C9 H31 1.095114
C9 H30 1.094711
C9 C13 1.489654
C10 H33 1.092146
C10 H32 1.091534
C10 H34 1.091074
C11 H37 1.091162
C11 H36 1.091286
C11 H35 1.091587
C12 H40 1.091659
C12 H38 1.093225
C12 H39 1.091321
C13 C15 1.337325
C13 H41 1.086602
C14 H44 1.091017
C14 H43 1.095137
C14 H42 1.095362
C15 H45 1.086664
C15 C16 1.461649
C16 C17 1.495725
C16 C18 1.350974
C17 H47 1.091808
C17 H48 1.082452
C17 H46 1.091553
C18 H49 1.084236
C18 C19 1.467239
C20 C22 1.516674
C20 H50 1.092651
C20 C21 1.513891
C21 H53 1.090720
C21 H51 1.091455
C21 H52 1.090154
C22 H55 1.090712
C22 H54 1.091523
C22 H56 1.089938

Solvation input

CPCM Dielectric -0.02234967Eh

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 -970.28922270 Eh
Nuclear Repulsion 1725.43524386 Eh
Electronic Energy -2695.72446656 Eh
One Electron Energy -4743.56284364 Eh
Two Electron Energy 2047.83837709 Eh
Potential Energy -1935.88367794 Eh
Kinetic Energy 965.59445524 Eh
Virial Ratio 2.00486205
Dispersion correction -0.023136227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.24949 24.82852 -1.42096
y 7.37979 -6.85391 0.52588
z 2.88203 -2.58323 0.29880
μ [Debye] 3.92538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2892227 Eh
Final Single Point Energy -970.31235893
CPCM Dielectric -0.02234967 Eh
Nuclear Repulsion 1725.43524386 Eh
Dispersion correction -0.023136227 Eh

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