GENERAL INFO

Title: Methoprene_CONF339_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349639
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 1.404674
O1 C7 1.426581
O2 C20 1.441330
O2 C19 1.333411
O3 C19 1.212214
C4 C5 1.525931
C4 H23 1.093918
C4 H24 1.093383
C4 C6 1.525015
C5 C7 1.532795
C5 H26 1.094235
C5 H25 1.096461
C6 H27 1.097124
C6 C8 1.529180
C6 H28 1.094441
C7 C11 1.527868
C7 C10 1.528411
C8 H29 1.097604
C8 C9 1.540862
C8 C12 1.523475
C9 H31 1.094928
C9 H30 1.095675
C9 C13 1.490093
C10 H33 1.091575
C10 H32 1.091355
C10 H34 1.092560
C11 H37 1.091840
C11 H36 1.091400
C11 H35 1.091419
C12 H38 1.091029
C12 H39 1.093212
C12 H40 1.091894
C13 C15 1.336911
C13 H41 1.086825
C14 H42 1.095344
C14 H44 1.095610
C14 H43 1.091450
C15 H45 1.086952
C15 C16 1.460760
C16 C17 1.495776
C16 C18 1.350326
C17 H46 1.091783
C17 H48 1.083142
C17 H47 1.092105
C18 C19 1.466371
C18 H49 1.084512
C20 H50 1.092901
C20 C21 1.517022
C20 C22 1.513708
C21 H53 1.090882
C21 H51 1.090227
C21 H52 1.091825
C22 H55 1.092031
C22 H56 1.090270
C22 H54 1.090992

Solvation input

CPCM Dielectric -0.02235139Eh

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 -970.28828933 Eh
Nuclear Repulsion 1786.38538853 Eh
Electronic Energy -2756.67367786 Eh
One Electron Energy -4865.67126853 Eh
Two Electron Energy 2108.99759067 Eh
Potential Energy -1935.88174775 Eh
Kinetic Energy 965.59345842 Eh
Virial Ratio 2.00486212
Dispersion correction -0.023487709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.90682 19.65379 -1.25303
y 13.27027 -12.81530 0.45498
z 5.95455 -4.92653 1.02802
μ [Debye] 4.27893

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28828933 Eh
Final Single Point Energy -970.31177703
CPCM Dielectric -0.02235139 Eh
Nuclear Repulsion 1786.38538853 Eh
Dispersion correction -0.023487709 Eh

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