GENERAL INFO

Title: Methoprene_CONF383_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349628
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 1.404789
O1 C7 1.427262
O2 C20 1.441406
O2 C19 1.333682
O3 C19 1.212281
C4 H24 1.093325
C4 H23 1.092752
C4 C6 1.529083
C4 C5 1.525966
C5 H26 1.094757
C5 H25 1.095127
C5 C7 1.533482
C6 H27 1.096158
C6 C8 1.530878
C6 H28 1.095573
C7 C10 1.528788
C7 C11 1.528166
C8 H29 1.096248
C8 C12 1.523853
C8 C9 1.536957
C9 H30 1.096488
C9 C13 1.490371
C9 H31 1.094792
C10 H33 1.091057
C10 H32 1.092103
C10 H34 1.091352
C11 H35 1.091177
C11 H36 1.091231
C11 H37 1.091642
C12 H38 1.091008
C12 H40 1.091952
C12 H39 1.093269
C13 C15 1.337074
C13 H41 1.087089
C14 H43 1.095268
C14 H44 1.091069
C14 H42 1.095653
C15 H45 1.086823
C15 C16 1.461124
C16 C17 1.496086
C16 C18 1.350579
C17 H48 1.082963
C17 H47 1.091739
C17 H46 1.092025
C18 H49 1.084479
C18 C19 1.466648
C20 C21 1.516758
C20 H50 1.092741
C20 C22 1.513637
C21 H51 1.091797
C21 H52 1.090780
C21 H53 1.090240
C22 H56 1.090891
C22 H54 1.091775
C22 H55 1.090153

Solvation input

CPCM Dielectric -0.02217975Eh

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 -970.28777997 Eh
Nuclear Repulsion 1769.39013560 Eh
Electronic Energy -2739.67791556 Eh
One Electron Energy -4831.48143543 Eh
Two Electron Energy 2091.80351987 Eh
Potential Energy -1935.87577477 Eh
Kinetic Energy 965.58799480 Eh
Virial Ratio 2.00486728
Dispersion correction -0.023950294 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.63491 19.98086 -0.65405
y 11.69615 -11.35523 0.34092
z 4.49405 -3.90895 0.58510
μ [Debye] 2.39301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28777997 Eh
Final Single Point Energy -970.31173026
CPCM Dielectric -0.02217975 Eh
Nuclear Repulsion 1769.3901356 Eh
Dispersion correction -0.023950294 Eh

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