GENERAL INFO

Title: Methoprene_CONF106_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349715
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 1.427363
O1 C14 1.404187
O2 C19 1.333055
O2 C20 1.442659
O3 C19 1.212661
C4 H24 1.092519
C4 H23 1.093285
C4 C5 1.524645
C4 C6 1.526218
C5 C7 1.533749
C5 H26 1.093445
C5 H25 1.096497
C6 H28 1.096090
C6 H27 1.095770
C6 C8 1.531167
C7 C10 1.528691
C7 C11 1.527510
C8 C12 1.526030
C8 H29 1.096462
C8 C9 1.540730
C9 H31 1.094407
C9 C13 1.490759
C9 H30 1.096991
C10 H33 1.091612
C10 H32 1.091322
C10 H34 1.092255
C11 H37 1.091770
C11 H35 1.091275
C11 H36 1.091014
C12 H39 1.092999
C12 H38 1.091723
C12 H40 1.091660
C13 H41 1.086503
C13 C15 1.337190
C14 H42 1.095361
C14 H44 1.091107
C14 H43 1.095232
C15 C16 1.460653
C15 H45 1.086624
C16 C18 1.351184
C16 C17 1.495578
C17 H47 1.082444
C17 H48 1.091667
C17 H46 1.092345
C18 C19 1.466500
C18 H49 1.084188
C20 H50 1.092560
C20 C21 1.516679
C20 C22 1.513890
C21 H51 1.090719
C21 H53 1.091539
C21 H52 1.090060
C22 H55 1.090713
C22 H54 1.090229
C22 H56 1.091521

Solvation input

CPCM Dielectric -0.02238382Eh

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 -970.28473852 Eh
Nuclear Repulsion 1895.33166490 Eh
Electronic Energy -2865.61640343 Eh
One Electron Energy -5083.15960486 Eh
Two Electron Energy 2217.54320143 Eh
Potential Energy -1935.88129752 Eh
Kinetic Energy 965.59655900 Eh
Virial Ratio 2.00485522
Dispersion correction -0.027914245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.63917 12.53141 -0.10776
y 5.78353 -6.08275 -0.29922
z 3.09271 -2.68248 0.41023
μ [Debye] 1.31937

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28473852 Eh
Final Single Point Energy -970.31265277
CPCM Dielectric -0.02238382 Eh
Nuclear Repulsion 1895.3316649 Eh
Dispersion correction -0.027914245 Eh

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