GENERAL INFO

Title: Methoprene_CONF164_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349701
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 1.404870
O1 C7 1.427389
O2 C19 1.333024
O2 C20 1.442356
O3 C19 1.212215
C4 C5 1.525156
C4 H23 1.094434
C4 H24 1.093176
C4 C6 1.524741
C5 H25 1.095610
C5 C7 1.536227
C5 H26 1.094471
C6 H27 1.096980
C6 C8 1.529439
C6 H28 1.095034
C7 C11 1.524385
C7 C10 1.528323
C8 H29 1.097634
C8 C9 1.537398
C8 C12 1.523611
C9 H31 1.094496
C9 H30 1.096207
C9 C13 1.490455
C10 H32 1.091648
C10 H33 1.090911
C10 H34 1.092044
C11 H37 1.090615
C11 H35 1.092041
C11 H36 1.091110
C12 H38 1.090803
C12 H39 1.093059
C12 H40 1.091833
C13 C15 1.336924
C13 H41 1.086753
C14 H43 1.090930
C14 H44 1.095371
C14 H42 1.095355
C15 C16 1.461311
C15 H45 1.086754
C16 C17 1.495615
C16 C18 1.350590
C17 H47 1.082510
C17 H46 1.091764
C17 H48 1.091752
C18 H49 1.084083
C18 C19 1.466267
C20 C21 1.516457
C20 H50 1.092409
C20 C22 1.513652
C21 H53 1.090744
C21 H52 1.091539
C21 H51 1.090129
C22 H55 1.090712
C22 H54 1.090164
C22 H56 1.091428

Solvation input

CPCM Dielectric -0.02259127Eh

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 -970.28920776 Eh
Nuclear Repulsion 1784.98851907 Eh
Electronic Energy -2755.27772682 Eh
One Electron Energy -4862.36705882 Eh
Two Electron Energy 2107.08933199 Eh
Potential Energy -1935.89397565 Eh
Kinetic Energy 965.60476790 Eh
Virial Ratio 2.00485130
Dispersion correction -0.023852626 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.49156 18.20299 -0.28858
y 9.67307 -9.98229 -0.30922
z 6.16591 -5.02778 1.13813
μ [Debye] 3.08621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28920776 Eh
Final Single Point Energy -970.31306038
CPCM Dielectric -0.02259127 Eh
Nuclear Repulsion 1784.98851907 Eh
Dispersion correction -0.023852626 Eh

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