GENERAL INFO

Title: Methoprene_CONF137_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349707
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 C7 1.427196
O1 C14 1.404445
O2 C20 1.443379
O2 C19 1.332863
O3 C19 1.212261
C4 C6 1.525364
C4 H23 1.092882
C4 C5 1.525328
C4 H24 1.094430
C5 H26 1.094583
C5 H25 1.095614
C5 C7 1.537104
C6 H28 1.096674
C6 H27 1.095488
C6 C8 1.530399
C7 C11 1.524278
C7 C10 1.528442
C8 H29 1.097431
C8 C12 1.524621
C8 C9 1.536057
C9 H31 1.095156
C9 H30 1.094656
C9 C13 1.489960
C10 H33 1.090431
C10 H32 1.091304
C10 H34 1.091846
C11 H36 1.090526
C11 H37 1.091845
C11 H35 1.090848
C12 H40 1.091644
C12 H38 1.093043
C12 H39 1.091309
C13 C15 1.337341
C13 H41 1.086699
C14 H44 1.090653
C14 H42 1.094963
C14 H43 1.095237
C15 C16 1.461492
C15 H45 1.086680
C16 C18 1.351074
C16 C17 1.495339
C17 H46 1.082363
C17 H47 1.091627
C17 H48 1.091699
C18 H49 1.084059
C18 C19 1.466580
C20 C22 1.516338
C20 H50 1.092666
C20 C21 1.513700
C21 H51 1.090206
C21 H53 1.091290
C21 H52 1.090709
C22 H56 1.089841
C22 H55 1.090691
C22 H54 1.091343

Solvation input

CPCM Dielectric -0.02296693Eh

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 -970.28957685 Eh
Nuclear Repulsion 1733.56849316 Eh
Electronic Energy -2703.85807000 Eh
One Electron Energy -4759.53635631 Eh
Two Electron Energy 2055.67828631 Eh
Potential Energy -1935.88942292 Eh
Kinetic Energy 965.59984607 Eh
Virial Ratio 2.00485681
Dispersion correction -0.023538093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.64665 23.59153 -1.05512
y 6.80873 -6.55290 0.25583
z 6.59313 -5.40652 1.18661
μ [Debye] 4.08808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28957685 Eh
Final Single Point Energy -970.31311494
CPCM Dielectric -0.02296693 Eh
Nuclear Repulsion 1733.56849316 Eh
Dispersion correction -0.023538093 Eh

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