GENERAL INFO

Title: Methoprene_CONF466_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349611
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 1.404827
O1 C7 1.427327
O2 C20 1.442443
O2 C19 1.333075
O3 C19 1.212116
C4 H23 1.094395
C4 C6 1.524811
C4 C5 1.524575
C4 H24 1.093127
C5 H25 1.094880
C5 H26 1.095751
C5 C7 1.536234
C6 C8 1.529236
C6 H28 1.096217
C6 H27 1.095963
C7 C11 1.528682
C7 C10 1.524539
C8 C9 1.540867
C8 H29 1.096301
C8 C12 1.524847
C9 C13 1.491725
C9 H30 1.093276
C9 H31 1.095611
C10 H33 1.090592
C10 H34 1.091954
C10 H32 1.090957
C11 H35 1.092080
C11 H36 1.091582
C11 H37 1.090993
C12 H40 1.092452
C12 H39 1.090676
C12 H38 1.092075
C13 C15 1.337436
C13 H41 1.085802
C14 H44 1.090919
C14 H42 1.095317
C14 H43 1.095282
C15 H45 1.086785
C15 C16 1.461146
C16 C18 1.350794
C16 C17 1.495692
C17 H47 1.082715
C17 H48 1.091850
C17 H46 1.091627
C18 H49 1.084159
C18 C19 1.466366
C20 C22 1.516359
C20 C21 1.513625
C20 H50 1.092646
C21 H51 1.091476
C21 H52 1.090205
C21 H53 1.090768
C22 H54 1.091535
C22 H55 1.090698
C22 H56 1.090008

Solvation input

CPCM Dielectric -0.02293384Eh

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 -970.28831018 Eh
Nuclear Repulsion 1780.02446879 Eh
Electronic Energy -2750.31277896 Eh
One Electron Energy -4852.46412186 Eh
Two Electron Energy 2102.15134289 Eh
Potential Energy -1935.88831806 Eh
Kinetic Energy 965.60000788 Eh
Virial Ratio 2.00485533
Dispersion correction -0.024082374 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.58427 16.48073 -0.10354
y 12.49358 -12.24712 0.24646
z -0.20672 -0.60342 -0.81014
μ [Debye] 2.16843

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28831018 Eh
Final Single Point Energy -970.31239255
CPCM Dielectric -0.02293384 Eh
Nuclear Repulsion 1780.02446879 Eh
Dispersion correction -0.024082374 Eh

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