GENERAL INFO

Title: Methoprene_CONF495_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349607
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 1.405513
O1 C7 1.430673
O2 C20 1.442614
O2 C19 1.332882
O3 C19 1.212362
C4 C5 1.525992
C4 H24 1.092497
C4 H23 1.094773
C4 C6 1.525220
C5 H26 1.096035
C5 H25 1.095206
C5 C7 1.536641
C6 H27 1.097046
C6 C8 1.529108
C6 H28 1.095178
C7 C11 1.528190
C7 C10 1.524002
C8 C9 1.536674
C8 H29 1.097714
C8 C12 1.524114
C9 H31 1.094749
C9 C13 1.490567
C9 H30 1.096576
C10 H33 1.089488
C10 H34 1.092350
C10 H32 1.092596
C11 H37 1.091728
C11 H36 1.092321
C11 H35 1.090458
C12 H40 1.093310
C12 H39 1.090699
C12 H38 1.091963
C13 H41 1.087153
C13 C15 1.337305
C14 H43 1.091276
C14 H44 1.095194
C14 H42 1.095077
C15 H45 1.086724
C15 C16 1.461673
C16 C17 1.496066
C16 C18 1.350786
C17 H48 1.091878
C17 H46 1.083168
C17 H47 1.091953
C18 H49 1.084592
C18 C19 1.467134
C20 C21 1.513507
C20 H50 1.092598
C20 C22 1.516617
C21 H53 1.091848
C21 H51 1.090157
C21 H52 1.090939
C22 H55 1.091673
C22 H56 1.090828
C22 H54 1.090097

Solvation input

CPCM Dielectric -0.02313165Eh

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 -970.28814423 Eh
Nuclear Repulsion 1761.25581243 Eh
Electronic Energy -2731.54395665 Eh
One Electron Energy -4814.75769614 Eh
Two Electron Energy 2083.21373949 Eh
Potential Energy -1935.87427473 Eh
Kinetic Energy 965.58613051 Eh
Virial Ratio 2.00486960
Dispersion correction -0.023453975 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.64598 19.28126 -0.36472
y 5.78141 -6.52908 -0.74767
z 1.35820 -1.13494 0.22325
μ [Debye] 2.18930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28814423 Eh
Final Single Point Energy -970.3115982
CPCM Dielectric -0.02313165 Eh
Nuclear Repulsion 1761.25581243 Eh
Dispersion correction -0.023453975 Eh

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