GENERAL INFO

Title: Methoprene_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349710
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 1.405594
O1 C7 1.428555
O2 C19 1.333627
O2 C20 1.442347
O3 C19 1.212766
C4 H23 1.092973
C4 C5 1.524495
C4 C6 1.526673
C4 H24 1.091591
C5 H26 1.095736
C5 H25 1.094828
C5 C7 1.536278
C6 H27 1.096012
C6 C8 1.535767
C6 H28 1.095275
C7 C10 1.524642
C7 C11 1.528677
C8 H29 1.095149
C8 C9 1.540699
C8 C12 1.524959
C9 C13 1.490405
C9 H31 1.096940
C9 H30 1.093431
C10 H33 1.092100
C10 H34 1.091040
C10 H32 1.090555
C11 H36 1.092154
C11 H37 1.091560
C11 H35 1.090968
C12 H38 1.091150
C12 H40 1.092024
C12 H39 1.091911
C13 C15 1.338158
C13 H41 1.085601
C14 H42 1.095438
C14 H43 1.095401
C14 H44 1.090941
C15 H45 1.086759
C15 C16 1.460245
C16 C17 1.495533
C16 C18 1.351314
C17 H48 1.091333
C17 H46 1.082341
C17 H47 1.092752
C18 C19 1.465764
C18 H49 1.084232
C20 H50 1.092544
C20 C22 1.513749
C20 C21 1.516662
C21 H51 1.091538
C21 H53 1.090036
C21 H52 1.090689
C22 H55 1.090700
C22 H54 1.090228
C22 H56 1.091514

Solvation input

CPCM Dielectric -0.02227549Eh

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 -970.28522805 Eh
Nuclear Repulsion 1910.45322590 Eh
Electronic Energy -2880.73845395 Eh
One Electron Energy -5113.82145811 Eh
Two Electron Energy 2233.08300417 Eh
Potential Energy -1935.88169550 Eh
Kinetic Energy 965.59646745 Eh
Virial Ratio 2.00485582
Dispersion correction -0.028494553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.54748 14.58520 -0.96228
y 4.55958 -5.17240 -0.61282
z -3.05089 1.77889 -1.27200
μ [Debye] 4.34307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28522805 Eh
Final Single Point Energy -970.3137226
CPCM Dielectric -0.02227549 Eh
Nuclear Repulsion 1910.4532259 Eh
Dispersion correction -0.028494553 Eh

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