GENERAL INFO

Title: Methoprene_CONF190_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349690
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 1.405208
O1 C7 1.427309
O2 C20 1.442241
O2 C19 1.333084
O3 C19 1.212145
C4 H23 1.094503
C4 H24 1.093450
C4 C6 1.524513
C4 C5 1.525478
C5 H26 1.094604
C5 H25 1.095718
C5 C7 1.536083
C6 H27 1.096980
C6 C8 1.529610
C6 H28 1.094613
C7 C11 1.524231
C7 C10 1.528238
C8 H29 1.097524
C8 C9 1.539667
C8 C12 1.523546
C9 H30 1.095619
C9 H31 1.094505
C9 C13 1.490107
C10 H34 1.091717
C10 H32 1.090930
C10 H33 1.092086
C11 H36 1.090524
C11 H37 1.092130
C11 H35 1.091196
C12 H39 1.091069
C12 H40 1.093144
C12 H38 1.091809
C13 H41 1.086626
C13 C15 1.336954
C14 H44 1.091200
C14 H42 1.095415
C14 H43 1.095460
C15 H45 1.086809
C15 C16 1.461097
C16 C17 1.495742
C16 C18 1.350501
C17 H48 1.082804
C17 H46 1.091627
C17 H47 1.091930
C18 C19 1.466405
C18 H49 1.084380
C20 H50 1.092680
C20 C21 1.516925
C20 C22 1.513731
C21 H52 1.091664
C21 H51 1.089969
C21 H53 1.090758
C22 H54 1.090860
C22 H55 1.091519
C22 H56 1.090060

Solvation input

CPCM Dielectric -0.02245635Eh

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 -970.28884138 Eh
Nuclear Repulsion 1797.30078692 Eh
Electronic Energy -2767.58962831 Eh
One Electron Energy -4887.00135889 Eh
Two Electron Energy 2119.41173058 Eh
Potential Energy -1935.88912814 Eh
Kinetic Energy 965.60028676 Eh
Virial Ratio 2.00485559
Dispersion correction -0.023966251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.96368 17.60676 -0.35692
y 10.25409 -10.49446 -0.24036
z 6.41442 -5.21319 1.20123
μ [Debye] 3.24328

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28884138 Eh
Final Single Point Energy -970.31280763
CPCM Dielectric -0.02245635 Eh
Nuclear Repulsion 1797.30078692 Eh
Dispersion correction -0.023966251 Eh

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