GENERAL INFO

Title: Methoprene_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349652
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 1.426658
O1 C14 1.404931
O2 C20 1.442069
O2 C19 1.333614
O3 C19 1.211948
C4 C6 1.525578
C4 H23 1.094012
C4 C5 1.525793
C4 H24 1.093128
C5 H25 1.096288
C5 H26 1.094481
C5 C7 1.533132
C6 H27 1.097333
C6 C8 1.529044
C6 H28 1.095498
C7 C11 1.527855
C7 C10 1.528628
C8 H29 1.097771
C8 C12 1.523772
C8 C9 1.536186
C9 H30 1.097051
C9 H31 1.095032
C9 C13 1.491281
C10 H33 1.091033
C10 H32 1.092028
C10 H34 1.091364
C11 H37 1.091567
C11 H36 1.091076
C11 H35 1.091309
C12 H39 1.093387
C12 H38 1.090690
C12 H40 1.092147
C13 C15 1.337213
C13 H41 1.087238
C14 H44 1.095542
C14 H42 1.095424
C14 H43 1.091391
C15 H45 1.086987
C15 C16 1.461077
C16 C18 1.350722
C16 C17 1.496401
C17 H46 1.083013
C17 H48 1.092055
C17 H47 1.092064
C18 C19 1.466541
C18 H49 1.084641
C20 H50 1.092798
C20 C21 1.513507
C20 C22 1.517224
C21 H51 1.090913
C21 H53 1.090112
C21 H52 1.091630
C22 H54 1.090107
C22 H56 1.090833
C22 H55 1.091783

Solvation input

CPCM Dielectric -0.02242123Eh

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 -970.28899134 Eh
Nuclear Repulsion 1755.49096221 Eh
Electronic Energy -2725.77995355 Eh
One Electron Energy -4803.81720296 Eh
Two Electron Energy 2078.03724941 Eh
Potential Energy -1935.87422922 Eh
Kinetic Energy 965.58523788 Eh
Virial Ratio 2.00487140
Dispersion correction -0.023238071 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.83200 21.58976 -1.24224
y 8.92119 -8.84226 0.07893
z 4.67445 -3.66008 1.01437
μ [Debye] 4.08142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28899134 Eh
Final Single Point Energy -970.31222941
CPCM Dielectric -0.02242123 Eh
Nuclear Repulsion 1755.49096221 Eh
Dispersion correction -0.023238071 Eh

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