GENERAL INFO

Title: Methoprene_CONF166_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349699
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 1.404802
O1 C7 1.427572
O2 C20 1.442892
O2 C19 1.332719
O3 C19 1.212416
C4 H23 1.094488
C4 H24 1.093236
C4 C6 1.524597
C4 C5 1.525070
C5 H26 1.094505
C5 H25 1.095536
C5 C7 1.536348
C6 H27 1.096926
C6 C8 1.529701
C6 H28 1.094762
C7 C11 1.524263
C7 C10 1.528150
C8 H29 1.097588
C8 C9 1.538980
C8 C12 1.523605
C9 H30 1.095812
C9 H31 1.094442
C9 C13 1.490166
C10 H32 1.091730
C10 H33 1.091091
C10 H34 1.092296
C11 H36 1.090712
C11 H37 1.092014
C11 H35 1.091068
C12 H38 1.090838
C12 H39 1.092993
C12 H40 1.091745
C13 H41 1.086638
C13 C15 1.337104
C14 H44 1.090902
C14 H42 1.095371
C14 H43 1.095361
C15 H45 1.086742
C15 C16 1.461684
C16 C17 1.495594
C16 C18 1.350780
C17 H46 1.082468
C17 H47 1.091586
C17 H48 1.091755
C18 C19 1.466483
C18 H49 1.084111
C20 H50 1.092667
C20 C21 1.516753
C20 C22 1.514044
C21 H52 1.091487
C21 H51 1.089962
C21 H53 1.090736
C22 H54 1.090687
C22 H55 1.091440
C22 H56 1.090302

Solvation input

CPCM Dielectric -0.02252633Eh

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 -970.28914620 Eh
Nuclear Repulsion 1791.35214426 Eh
Electronic Energy -2761.64129046 Eh
One Electron Energy -4875.10558547 Eh
Two Electron Energy 2113.46429501 Eh
Potential Energy -1935.88899944 Eh
Kinetic Energy 965.59985323 Eh
Virial Ratio 2.00485635
Dispersion correction -0.023899250 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.16997 17.84875 -0.32122
y 10.20634 -10.44466 -0.23831
z 6.28550 -5.11183 1.17367
μ [Debye] 3.15170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2891462 Eh
Final Single Point Energy -970.31304545
CPCM Dielectric -0.02252633 Eh
Nuclear Repulsion 1791.35214426 Eh
Dispersion correction -0.023899250 Eh

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