GENERAL INFO

Title: Methoprene_CONF649_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349579
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 1.404369
O1 C7 1.426603
O2 C20 1.442047
O2 C19 1.333179
O3 C19 1.212335
C4 H23 1.094515
C4 H24 1.092095
C4 C6 1.525272
C4 C5 1.525493
C5 H25 1.094264
C5 H26 1.096277
C5 C7 1.533751
C6 H27 1.096654
C6 H28 1.095777
C6 C8 1.530365
C7 C10 1.527839
C7 C11 1.528404
C8 C12 1.524491
C8 C9 1.539623
C8 H29 1.096989
C9 H31 1.093171
C9 C13 1.492715
C9 H30 1.095702
C10 H32 1.091564
C10 H34 1.091106
C10 H33 1.091238
C11 H36 1.092154
C11 H37 1.091084
C11 H35 1.091381
C12 H40 1.091296
C12 H38 1.090407
C12 H39 1.093485
C13 H41 1.085302
C13 C15 1.337324
C14 H43 1.095239
C14 H44 1.091056
C14 H42 1.095129
C15 H45 1.087002
C15 C16 1.461491
C16 C18 1.350722
C16 C17 1.496019
C17 H47 1.083041
C17 H48 1.091855
C17 H46 1.091907
C18 H49 1.084328
C18 C19 1.466751
C20 H50 1.092583
C20 C21 1.516571
C20 C22 1.513669
C21 H53 1.091635
C21 H51 1.090667
C21 H52 1.089939
C22 H54 1.091626
C22 H55 1.090002
C22 H56 1.090812

Solvation input

CPCM Dielectric -0.02234677Eh

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 -970.28808973 Eh
Nuclear Repulsion 1717.60799412 Eh
Electronic Energy -2687.89608385 Eh
One Electron Energy -4727.87130260 Eh
Two Electron Energy 2039.97521875 Eh
Potential Energy -1935.88181892 Eh
Kinetic Energy 965.59372920 Eh
Virial Ratio 2.00486163
Dispersion correction -0.023006318 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.73282 21.96670 -0.76612
y 16.66538 -15.53738 1.12800
z 2.46597 -1.46203 1.00394
μ [Debye] 4.30400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28808973 Eh
Final Single Point Energy -970.31109604
CPCM Dielectric -0.02234677 Eh
Nuclear Repulsion 1717.60799412 Eh
Dispersion correction -0.023006318 Eh

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