GENERAL INFO

Title: Methoprene_CONF514_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349602
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 1.427025
O1 C14 1.404673
O2 C20 1.442163
O2 C19 1.332791
O3 C19 1.212400
C4 C6 1.526432
C4 H23 1.093421
C4 C5 1.525323
C4 H24 1.093738
C5 H25 1.096059
C5 C7 1.536907
C5 H26 1.094233
C6 H28 1.095781
C6 H27 1.095808
C6 C8 1.529357
C7 C11 1.524059
C7 C10 1.528027
C8 C9 1.539195
C8 C12 1.524915
C8 H29 1.095393
C9 H30 1.092993
C9 H31 1.096054
C9 C13 1.491122
C10 H34 1.092135
C10 H32 1.091725
C10 H33 1.090992
C11 H37 1.090689
C11 H36 1.091302
C11 H35 1.092109
C12 H40 1.092057
C12 H38 1.091687
C12 H39 1.092230
C13 H41 1.085805
C13 C15 1.337338
C14 H44 1.095594
C14 H43 1.095410
C14 H42 1.091197
C15 C16 1.461224
C15 H45 1.086920
C16 C18 1.350494
C16 C17 1.495539
C17 H48 1.082922
C17 H46 1.092059
C17 H47 1.091818
C18 H49 1.084260
C18 C19 1.466612
C20 H50 1.092669
C20 C22 1.513696
C20 C21 1.516416
C21 H52 1.090051
C21 H51 1.090757
C21 H53 1.091561
C22 H55 1.090074
C22 H56 1.090912
C22 H54 1.091451

Solvation input

CPCM Dielectric -0.02322525Eh

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 -970.28734313 Eh
Nuclear Repulsion 1813.90751448 Eh
Electronic Energy -2784.19485761 Eh
One Electron Energy -4920.21003608 Eh
Two Electron Energy 2136.01517847 Eh
Potential Energy -1935.88614947 Eh
Kinetic Energy 965.59880634 Eh
Virial Ratio 2.00485557
Dispersion correction -0.025307897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.52724 18.07598 -1.45126
y 8.09775 -7.80074 0.29701
z -0.70746 0.05263 -0.65483
μ [Debye] 4.11675

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28734313 Eh
Final Single Point Energy -970.31265103
CPCM Dielectric -0.02322525 Eh
Nuclear Repulsion 1813.90751448 Eh
Dispersion correction -0.025307897 Eh

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