GENERAL INFO

Title: Methoprene_CONF668_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349574
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 1.404985
O1 C7 1.426868
O2 C19 1.332883
O2 C20 1.442790
O3 C19 1.212268
C4 C5 1.525901
C4 C6 1.526420
C4 H23 1.094762
C4 H24 1.091872
C5 H25 1.094189
C5 H26 1.096135
C5 C7 1.534211
C6 H28 1.094950
C6 H27 1.096647
C6 C8 1.530419
C7 C11 1.528701
C7 C10 1.528392
C8 C12 1.524621
C8 H29 1.096810
C8 C9 1.540734
C9 C13 1.492382
C9 H30 1.093116
C9 H31 1.095664
C10 H33 1.091040
C10 H34 1.090867
C10 H32 1.091149
C11 H36 1.090761
C11 H37 1.091409
C11 H35 1.091917
C12 H40 1.091824
C12 H38 1.090280
C12 H39 1.093110
C13 H41 1.085183
C13 C15 1.337365
C14 H43 1.095478
C14 H42 1.095030
C14 H44 1.090880
C15 H45 1.086984
C15 C16 1.461274
C16 C17 1.495327
C16 C18 1.350684
C17 H48 1.082339
C17 H46 1.091508
C17 H47 1.091614
C18 H49 1.084308
C18 C19 1.466736
C20 H50 1.092604
C20 C22 1.514266
C20 C21 1.516943
C21 H51 1.091512
C21 H52 1.090611
C21 H53 1.089995
C22 H56 1.091517
C22 H55 1.090587
C22 H54 1.090049

Solvation input

CPCM Dielectric -0.02222890Eh

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 -970.28813183 Eh
Nuclear Repulsion 1741.94197275 Eh
Electronic Energy -2712.23010458 Eh
One Electron Energy -4776.51686742 Eh
Two Electron Energy 2064.28676284 Eh
Potential Energy -1935.88191612 Eh
Kinetic Energy 965.59378430 Eh
Virial Ratio 2.00486162
Dispersion correction -0.023187710 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.37813 20.77544 -0.60269
y 9.88101 -9.63394 0.24707
z -4.64535 3.86341 -0.78195
μ [Debye] 2.58680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28813183 Eh
Final Single Point Energy -970.31131954
CPCM Dielectric -0.0222289 Eh
Nuclear Repulsion 1741.94197275 Eh
Dispersion correction -0.023187710 Eh

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