GENERAL INFO

Title: Methoprene_CONF233_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349667
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 1.426597
O1 C14 1.404637
O2 C20 1.442217
O2 C19 1.333417
O3 C19 1.211923
C4 H23 1.093824
C4 C5 1.525667
C4 H24 1.092958
C4 C6 1.525387
C5 H25 1.096249
C5 H26 1.094268
C5 C7 1.532886
C6 H27 1.097103
C6 C8 1.529110
C6 H28 1.095051
C7 C11 1.528462
C7 C10 1.528688
C8 C12 1.523887
C8 H29 1.097713
C8 C9 1.537136
C9 C13 1.490594
C9 H31 1.094717
C9 H30 1.096491
C10 H32 1.091019
C10 H34 1.092153
C10 H33 1.091431
C11 H35 1.091419
C11 H37 1.091652
C11 H36 1.091116
C12 H39 1.093174
C12 H38 1.090646
C12 H40 1.091916
C13 C15 1.336991
C13 H41 1.087127
C14 H43 1.095558
C14 H44 1.095315
C14 H42 1.091150
C15 C16 1.461020
C15 H45 1.086833
C16 C17 1.495976
C16 C18 1.350529
C17 H48 1.082721
C17 H47 1.091737
C17 H46 1.091834
C18 H49 1.084533
C18 C19 1.466316
C20 C21 1.516910
C20 H50 1.092496
C20 C22 1.513623
C21 H53 1.090116
C21 H52 1.090740
C21 H51 1.091713
C22 H55 1.090810
C22 H54 1.090076
C22 H56 1.091788

Solvation input

CPCM Dielectric -0.02229516Eh

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 -970.28901463 Eh
Nuclear Repulsion 1763.53212986 Eh
Electronic Energy -2733.82114449 Eh
One Electron Energy -4819.91217304 Eh
Two Electron Energy 2086.09102856 Eh
Potential Energy -1935.88665164 Eh
Kinetic Energy 965.59763701 Eh
Virial Ratio 2.00485852
Dispersion correction -0.023301844 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.36972 21.13846 -1.23126
y 11.58525 -11.41925 0.16600
z 5.89004 -4.86062 1.02942
μ [Debye] 4.10108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28901463 Eh
Final Single Point Energy -970.31231647
CPCM Dielectric -0.02229516 Eh
Nuclear Repulsion 1763.53212986 Eh
Dispersion correction -0.023301844 Eh

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