GENERAL INFO

Title: Methoprene_CONF288_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349648
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 1.405374
O1 C7 1.425705
O2 C20 1.442323
O2 C19 1.332663
O3 C19 1.212519
C4 H24 1.092684
C4 C5 1.526823
C4 H23 1.093302
C4 C6 1.526284
C5 C7 1.541092
C5 H26 1.094833
C5 H25 1.095277
C6 H28 1.096184
C6 H27 1.095692
C6 C8 1.531226
C7 C10 1.525174
C7 C11 1.527709
C8 C12 1.526197
C8 H29 1.096661
C8 C9 1.539831
C9 H31 1.094291
C9 C13 1.490751
C9 H30 1.097194
C10 H34 1.092020
C10 H32 1.091678
C10 H33 1.090336
C11 H37 1.092356
C11 H36 1.091148
C11 H35 1.091850
C12 H39 1.093036
C12 H38 1.091726
C12 H40 1.091662
C13 H41 1.086694
C13 C15 1.337413
C14 H42 1.091318
C14 H43 1.095830
C14 H44 1.092667
C15 H45 1.086642
C15 C16 1.461444
C16 C17 1.495584
C16 C18 1.350921
C17 H48 1.082750
C17 H46 1.091562
C17 H47 1.092620
C18 C19 1.466755
C18 H49 1.084380
C20 C21 1.514042
C20 H50 1.092721
C20 C22 1.516428
C21 H51 1.090082
C21 H53 1.091549
C21 H52 1.090741
C22 H56 1.091555
C22 H54 1.090731
C22 H55 1.089973

Solvation input

CPCM Dielectric -0.02286921Eh

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 -970.28416987 Eh
Nuclear Repulsion 1905.80225036 Eh
Electronic Energy -2876.08642023 Eh
One Electron Energy -5103.88276964 Eh
Two Electron Energy 2227.79634941 Eh
Potential Energy -1935.88151196 Eh
Kinetic Energy 965.59734209 Eh
Virial Ratio 2.00485381
Dispersion correction -0.028767849 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.32542 15.52121 -0.80421
y 2.07910 -2.94851 -0.86941
z 0.81213 -0.70587 0.10626
μ [Debye] 3.02241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28416987 Eh
Final Single Point Energy -970.31293772
CPCM Dielectric -0.02286921 Eh
Nuclear Repulsion 1905.80225036 Eh
Dispersion correction -0.028767849 Eh

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