GENERAL INFO

Title: Methoprene_CONF507_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349604
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 1.404678
O1 C7 1.427655
O2 C20 1.442343
O2 C19 1.333057
O3 C19 1.212257
C4 H24 1.093438
C4 H23 1.094229
C4 C6 1.525954
C4 C5 1.525443
C5 H26 1.094592
C5 C7 1.537058
C5 H25 1.095644
C6 H28 1.095906
C6 H27 1.095893
C6 C8 1.531908
C7 C11 1.523940
C7 C10 1.528374
C8 C12 1.524267
C8 H29 1.096350
C8 C9 1.538170
C9 H30 1.096402
C9 C13 1.491698
C9 H31 1.093487
C10 H34 1.091550
C10 H33 1.091994
C10 H32 1.090777
C11 H37 1.090580
C11 H35 1.092078
C11 H36 1.091043
C12 H39 1.092067
C12 H40 1.091030
C12 H38 1.092574
C13 C15 1.337505
C13 H41 1.085890
C14 H44 1.095463
C14 H42 1.090851
C14 H43 1.095237
C15 C16 1.461628
C15 H45 1.086880
C16 C17 1.495504
C16 C18 1.350731
C17 H48 1.091793
C17 H47 1.082663
C17 H46 1.091651
C18 H49 1.084088
C18 C19 1.467072
C20 C21 1.514155
C20 C22 1.516728
C20 H50 1.092748
C21 H51 1.091584
C21 H52 1.090166
C21 H53 1.090677
C22 H55 1.089771
C22 H56 1.091598
C22 H54 1.090648

Solvation input

CPCM Dielectric -0.02291493Eh

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 -970.28798704 Eh
Nuclear Repulsion 1737.63342294 Eh
Electronic Energy -2707.92140997 Eh
One Electron Energy -4767.60395109 Eh
Two Electron Energy 2059.68254111 Eh
Potential Energy -1935.87734964 Eh
Kinetic Energy 965.58936261 Eh
Virial Ratio 2.00486607
Dispersion correction -0.023784339 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.26327 20.87750 -0.38576
y 8.49515 -8.77311 -0.27795
z -0.08330 -0.28214 -0.36544
μ [Debye] 1.52427

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28798704 Eh
Final Single Point Energy -970.31177138
CPCM Dielectric -0.02291493 Eh
Nuclear Repulsion 1737.63342294 Eh
Dispersion correction -0.023784339 Eh

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