GENERAL INFO

Title: Methoprene_CONF452_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349614
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 1.404282
O1 C7 1.426959
O2 C20 1.442587
O2 C19 1.333063
O3 C19 1.212384
C4 C5 1.526099
C4 H23 1.093314
C4 H24 1.092625
C4 C6 1.525760
C5 H25 1.094318
C5 H26 1.096113
C5 C7 1.533226
C6 H27 1.095536
C6 C8 1.532400
C6 H28 1.095737
C7 C11 1.528887
C7 C10 1.528243
C8 H29 1.096621
C8 C12 1.524469
C8 C9 1.538350
C9 H30 1.093328
C9 C13 1.490234
C9 H31 1.096203
C10 H33 1.091230
C10 H34 1.091456
C10 H32 1.091175
C11 H36 1.091435
C11 H35 1.090964
C11 H37 1.092166
C12 H39 1.092066
C12 H38 1.091949
C12 H40 1.091330
C13 C15 1.337265
C13 H41 1.086531
C14 H44 1.095115
C14 H43 1.090996
C14 H42 1.095366
C15 H45 1.086849
C15 C16 1.461478
C16 C17 1.495631
C16 C18 1.350799
C17 H47 1.082665
C17 H46 1.091681
C17 H48 1.091751
C18 H49 1.084220
C18 C19 1.466841
C20 C21 1.513630
C20 C22 1.516658
C20 H50 1.092720
C21 H53 1.091493
C21 H51 1.090210
C21 H52 1.090691
C22 H55 1.090707
C22 H56 1.089877
C22 H54 1.091526

Solvation input

CPCM Dielectric -0.02223168Eh

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 -970.28796108 Eh
Nuclear Repulsion 1740.31098314 Eh
Electronic Energy -2710.59894422 Eh
One Electron Energy -4773.33236794 Eh
Two Electron Energy 2062.73342371 Eh
Potential Energy -1935.88384278 Eh
Kinetic Energy 965.59588170 Eh
Virial Ratio 2.00485926
Dispersion correction -0.023546907 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.89950 21.80485 -1.09465
y 13.06181 -11.94405 1.11775
z 8.20747 -7.43685 0.77062
μ [Debye] 4.43285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28796108 Eh
Final Single Point Energy -970.31150799
CPCM Dielectric -0.02223168 Eh
Nuclear Repulsion 1740.31098314 Eh
Dispersion correction -0.023546907 Eh

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