GENERAL INFO

Title: Methoprene_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349555
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 1.427772
O1 C14 1.404532
O2 C20 1.442132
O2 C19 1.332936
O3 C19 1.212493
C4 H23 1.093843
C4 C5 1.524303
C4 C6 1.525974
C4 H24 1.092449
C5 C7 1.537662
C5 H25 1.095917
C5 H26 1.094079
C6 H27 1.095914
C6 H28 1.096127
C6 C8 1.531135
C7 C10 1.528336
C7 C11 1.524167
C8 C12 1.526006
C8 H29 1.096488
C8 C9 1.541725
C9 H31 1.094336
C9 C13 1.490504
C9 H30 1.096785
C10 H32 1.091104
C10 H34 1.091658
C10 H33 1.092340
C11 H36 1.092186
C11 H35 1.090187
C11 H37 1.091084
C12 H39 1.093021
C12 H38 1.091717
C12 H40 1.091654
C13 H41 1.086487
C13 C15 1.336967
C14 H43 1.091029
C14 H44 1.095292
C14 H42 1.095417
C15 H45 1.086606
C15 C16 1.460291
C16 C17 1.495491
C16 C18 1.350881
C17 H47 1.092455
C17 H48 1.082462
C17 H46 1.091299
C18 H49 1.084159
C18 C19 1.466053
C20 H50 1.092799
C20 C21 1.513821
C20 C22 1.516639
C21 H53 1.090180
C21 H52 1.091487
C21 H51 1.090737
C22 H56 1.090740
C22 H55 1.091546
C22 H54 1.089840

Solvation input

CPCM Dielectric -0.02290603Eh

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 -970.28488826 Eh
Nuclear Repulsion 1901.35687995 Eh
Electronic Energy -2871.64176820 Eh
One Electron Energy -5095.17378291 Eh
Two Electron Energy 2223.53201471 Eh
Potential Energy -1935.88586705 Eh
Kinetic Energy 965.60097879 Eh
Virial Ratio 2.00485077
Dispersion correction -0.028338111 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.66728 14.52581 -1.14147
y 3.49150 -3.97090 -0.47940
z 1.31796 -1.21244 0.10552
μ [Debye] 3.15830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28488826 Eh
Final Single Point Energy -970.31322637
CPCM Dielectric -0.02290603 Eh
Nuclear Repulsion 1901.35687995 Eh
Dispersion correction -0.028338111 Eh

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