GENERAL INFO

Title: Methoprene_CONF270_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349655
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 1.404687
O1 C7 1.427225
O2 C19 1.332971
O2 C20 1.442815
O3 C19 1.212368
C4 H24 1.091592
C4 C6 1.527750
C4 H23 1.093777
C4 C5 1.524998
C5 H26 1.094159
C5 H25 1.096116
C5 C7 1.538009
C6 H28 1.095998
C6 H27 1.095999
C6 C8 1.532557
C7 C10 1.528131
C7 C11 1.524027
C8 H29 1.096330
C8 C9 1.536851
C8 C12 1.526195
C9 H30 1.097366
C9 H31 1.094732
C9 C13 1.490264
C10 H32 1.090995
C10 H34 1.091690
C10 H33 1.092230
C11 H37 1.091195
C11 H35 1.090471
C11 H36 1.091958
C12 H38 1.091399
C12 H40 1.091730
C12 H39 1.093215
C13 H41 1.086807
C13 C15 1.337478
C14 H42 1.090962
C14 H44 1.095435
C14 H43 1.095327
C15 C16 1.460375
C15 H45 1.086786
C16 C18 1.351123
C16 C17 1.495206
C17 H47 1.082529
C17 H46 1.091628
C17 H48 1.091666
C18 C19 1.466063
C18 H49 1.084164
C20 H50 1.092726
C20 C21 1.516461
C20 C22 1.513752
C21 H51 1.090740
C21 H52 1.089819
C21 H53 1.091438
C22 H54 1.090789
C22 H56 1.090219
C22 H55 1.091423

Solvation input

CPCM Dielectric -0.02345655Eh

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 -970.28531580 Eh
Nuclear Repulsion 1859.05529499 Eh
Electronic Energy -2829.34061079 Eh
One Electron Energy -5010.59380946 Eh
Two Electron Energy 2181.25319867 Eh
Potential Energy -1935.88406769 Eh
Kinetic Energy 965.59875190 Eh
Virial Ratio 2.00485353
Dispersion correction -0.026631337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.37090 17.06395 -1.30695
y 5.21538 -5.89620 -0.68082
z 2.86877 -2.66324 0.20553
μ [Debye] 3.78197

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2853158 Eh
Final Single Point Energy -970.31194714
CPCM Dielectric -0.02345655 Eh
Nuclear Repulsion 1859.05529499 Eh
Dispersion correction -0.026631337 Eh

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