GENERAL INFO

Title: Methoprene_CONF193_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349687
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 1.427098
O1 C14 1.404611
O2 C20 1.442310
O2 C19 1.333134
O3 C19 1.212273
C4 H23 1.094475
C4 C5 1.524896
C4 H24 1.093009
C4 C6 1.524582
C5 H25 1.095540
C5 H26 1.094643
C5 C7 1.536016
C6 H27 1.097032
C6 C8 1.529075
C6 H28 1.095425
C7 C11 1.524453
C7 C10 1.528211
C8 C12 1.523781
C8 H29 1.097693
C8 C9 1.535862
C9 C13 1.490943
C9 H31 1.094607
C9 H30 1.096630
C10 H33 1.090945
C10 H32 1.091607
C10 H34 1.092180
C11 H35 1.092024
C11 H37 1.090491
C11 H36 1.091143
C12 H39 1.093078
C12 H38 1.090585
C12 H40 1.091911
C13 C15 1.337050
C13 H41 1.086902
C14 H44 1.095350
C14 H43 1.091027
C14 H42 1.095452
C15 C16 1.461483
C15 H45 1.086779
C16 C17 1.495567
C16 C18 1.350625
C17 H46 1.082557
C17 H48 1.091689
C17 H47 1.091850
C18 H49 1.084123
C18 C19 1.466660
C20 C21 1.516415
C20 H50 1.092561
C20 C22 1.513761
C21 H51 1.090049
C21 H52 1.091574
C21 H53 1.090723
C22 H55 1.090731
C22 H54 1.090188
C22 H56 1.091413

Solvation input

CPCM Dielectric -0.02274284Eh

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 -970.28942848 Eh
Nuclear Repulsion 1771.76545923 Eh
Electronic Energy -2742.05488770 Eh
One Electron Energy -4835.92193543 Eh
Two Electron Energy 2093.86704773 Eh
Potential Energy -1935.89174503 Eh
Kinetic Energy 965.60231655 Eh
Virial Ratio 2.00485408
Dispersion correction -0.023686926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.10484 18.86123 -0.24361
y 9.44261 -9.75238 -0.30977
z 5.81451 -4.75449 1.06003
μ [Debye] 2.87455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28942848 Eh
Final Single Point Energy -970.3131154
CPCM Dielectric -0.02274284 Eh
Nuclear Repulsion 1771.76545923 Eh
Dispersion correction -0.023686926 Eh

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