GENERAL INFO

Title: Methoprene_CONF380_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349630
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 1.427135
O1 C14 1.404652
O2 C20 1.442123
O2 C19 1.332782
O3 C19 1.212192
C4 H24 1.093018
C4 C6 1.528323
C4 H23 1.094147
C4 C5 1.526033
C5 C7 1.535038
C5 H25 1.095102
C5 H26 1.094769
C6 H27 1.095348
C6 C8 1.532009
C6 H28 1.094805
C7 C11 1.524313
C7 C10 1.528373
C8 C12 1.524081
C8 C9 1.538360
C8 H29 1.097181
C9 H31 1.094495
C9 H30 1.095654
C9 C13 1.489820
C10 H33 1.091727
C10 H34 1.091617
C10 H32 1.090684
C11 H37 1.092127
C11 H35 1.091216
C11 H36 1.090601
C12 H38 1.091603
C12 H39 1.092892
C12 H40 1.091793
C13 C15 1.336841
C13 H41 1.086731
C14 H43 1.095480
C14 H44 1.091114
C14 H42 1.095979
C15 H45 1.086773
C15 C16 1.460863
C16 C18 1.350205
C16 C17 1.495452
C17 H47 1.082804
C17 H46 1.092158
C17 H48 1.091571
C18 H49 1.084341
C18 C19 1.466416
C20 H50 1.092780
C20 C21 1.513708
C20 C22 1.516585
C21 H53 1.089893
C21 H51 1.090824
C21 H52 1.091360
C22 H55 1.091595
C22 H56 1.090704
C22 H54 1.089936

Solvation input

CPCM Dielectric -0.02289150Eh

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 -970.28749730 Eh
Nuclear Repulsion 1811.05311324 Eh
Electronic Energy -2781.34061054 Eh
One Electron Energy -4914.34089991 Eh
Two Electron Energy 2133.00028938 Eh
Potential Energy -1935.89401847 Eh
Kinetic Energy 965.60652117 Eh
Virial Ratio 2.00484771
Dispersion correction -0.025089311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.88328 16.67268 -0.21060
y 5.74045 -6.33260 -0.59215
z 2.13226 -1.87189 0.26037
μ [Debye] 1.72915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2874973 Eh
Final Single Point Energy -970.31258661
CPCM Dielectric -0.0228915 Eh
Nuclear Repulsion 1811.05311324 Eh
Dispersion correction -0.025089311 Eh

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