GENERAL INFO

Title: Methoprene_CONF112_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349711
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 1.405546
O1 C7 1.428747
O2 C19 1.326880
O2 C20 1.444417
O3 C19 1.213724
C4 H23 1.090992
C4 H24 1.094336
C4 C5 1.524001
C4 C6 1.526272
C5 C7 1.536682
C5 H25 1.095623
C5 H26 1.094865
C6 H28 1.096714
C6 H27 1.095444
C6 C8 1.534657
C7 C10 1.527826
C7 C11 1.524292
C8 H29 1.097036
C8 C9 1.538833
C8 C12 1.525230
C9 H30 1.096305
C9 C13 1.489052
C9 H31 1.094509
C10 H32 1.092252
C10 H33 1.091631
C10 H34 1.090889
C11 H35 1.091084
C11 H37 1.092071
C11 H36 1.090751
C12 H38 1.091366
C12 H39 1.093021
C12 H40 1.091928
C13 H41 1.086262
C13 C15 1.337373
C14 H43 1.089693
C14 H42 1.095326
C14 H44 1.095171
C15 H45 1.086719
C15 C16 1.461077
C16 C17 1.497007
C16 C18 1.350672
C17 H48 1.083653
C17 H46 1.089830
C17 H47 1.093041
C18 C19 1.465775
C18 H49 1.084757
C20 C21 1.513846
C20 C22 1.516096
C20 H50 1.092571
C21 H51 1.090755
C21 H53 1.090231
C21 H52 1.091554
C22 H55 1.090693
C22 H56 1.089716
C22 H54 1.091793

Solvation input

CPCM Dielectric -0.02322782Eh

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 -970.28449013 Eh
Nuclear Repulsion 1947.07676353 Eh
Electronic Energy -2917.36125367 Eh
One Electron Energy -5186.59376800 Eh
Two Electron Energy 2269.23251434 Eh
Potential Energy -1935.88860653 Eh
Kinetic Energy 965.60411640 Eh
Virial Ratio 2.00484709
Dispersion correction -0.029543582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.23297 16.61859 -1.61439
y 12.33394 -11.51663 0.81731
z -1.51141 0.85758 -0.65383
μ [Debye] 4.89040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28449013 Eh
Final Single Point Energy -970.31403371
CPCM Dielectric -0.02322782 Eh
Nuclear Repulsion 1947.07676353 Eh
Dispersion correction -0.029543582 Eh

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