GENERAL INFO

Title: Methoprene_CONF165_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349700
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 1.404993
O1 C7 1.427580
O2 C20 1.442878
O2 C19 1.332778
O3 C19 1.212187
C4 H23 1.094504
C4 H24 1.093304
C4 C6 1.524578
C4 C5 1.525126
C5 H26 1.094564
C5 H25 1.095626
C5 C7 1.536189
C6 H27 1.096953
C6 C8 1.529736
C6 H28 1.094716
C7 C11 1.524284
C7 C10 1.528211
C8 H29 1.097563
C8 C9 1.539290
C8 C12 1.523642
C9 H30 1.095743
C9 H31 1.094466
C9 C13 1.490107
C10 H34 1.091649
C10 H32 1.090935
C10 H33 1.092109
C11 H36 1.090579
C11 H37 1.092073
C11 H35 1.091098
C12 H38 1.090965
C12 H39 1.093086
C12 H40 1.091778
C13 H41 1.086646
C13 C15 1.337055
C14 H43 1.091080
C14 H44 1.095440
C14 H42 1.095424
C15 H45 1.086785
C15 C16 1.461448
C16 C17 1.495738
C16 C18 1.350677
C17 H47 1.082648
C17 H48 1.091661
C17 H46 1.091828
C18 C19 1.466517
C18 H49 1.084340
C20 H50 1.092605
C20 C21 1.516783
C20 C22 1.513879
C21 H51 1.091572
C21 H53 1.089949
C21 H52 1.090754
C22 H56 1.090797
C22 H54 1.091462
C22 H55 1.090155

Solvation input

CPCM Dielectric -0.02249212Eh

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 -970.28905345 Eh
Nuclear Repulsion 1792.81058237 Eh
Electronic Energy -2763.09963582 Eh
One Electron Energy -4878.02829094 Eh
Two Electron Energy 2114.92865512 Eh
Potential Energy -1935.88858555 Eh
Kinetic Energy 965.59953211 Eh
Virial Ratio 2.00485659
Dispersion correction -0.023908918 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.13476 17.80148 -0.33328
y 10.18392 -10.43333 -0.24941
z 6.32457 -5.13918 1.18539
μ [Debye] 3.19341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28905345 Eh
Final Single Point Energy -970.31296236
CPCM Dielectric -0.02249212 Eh
Nuclear Repulsion 1792.81058237 Eh
Dispersion correction -0.023908918 Eh

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