GENERAL INFO

Title: Methoprene_CONF646_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349580
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 1.404433
O1 C7 1.427246
O2 C20 1.441971
O2 C19 1.333167
O3 C19 1.212185
C4 C6 1.524906
C4 C5 1.523638
C4 H23 1.094028
C4 H24 1.092013
C5 H25 1.094644
C5 H26 1.095563
C5 C7 1.537439
C6 H28 1.095036
C6 H27 1.096619
C6 C8 1.529345
C7 C11 1.528474
C7 C10 1.524566
C8 C12 1.524646
C8 H29 1.096961
C8 C9 1.539622
C9 C13 1.494202
C9 H30 1.093270
C9 H31 1.094976
C10 H34 1.090500
C10 H33 1.090815
C10 H32 1.091896
C11 H35 1.090922
C11 H37 1.091504
C11 H36 1.092088
C12 H39 1.091777
C12 H40 1.090183
C12 H38 1.093055
C13 C15 1.337228
C13 H41 1.085129
C14 H44 1.095369
C14 H43 1.090728
C14 H42 1.095234
C15 C16 1.460877
C15 H45 1.087095
C16 C17 1.494877
C16 C18 1.350456
C17 H47 1.082434
C17 H48 1.091696
C17 H46 1.091438
C18 H49 1.083849
C18 C19 1.466074
C20 C22 1.516604
C20 H50 1.092716
C20 C21 1.514007
C21 H51 1.090574
C21 H53 1.090187
C21 H52 1.091444
C22 H54 1.089908
C22 H56 1.090656
C22 H55 1.091457

Solvation input

CPCM Dielectric -0.02293324Eh

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 -970.28808750 Eh
Nuclear Repulsion 1757.59292585 Eh
Electronic Energy -2727.88101334 Eh
One Electron Energy -4807.55661953 Eh
Two Electron Energy 2079.67560618 Eh
Potential Energy -1935.89587976 Eh
Kinetic Energy 965.60779226 Eh
Virial Ratio 2.00484699
Dispersion correction -0.023611926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.60874 19.94200 -0.66675
y 10.43612 -10.76415 -0.32803
z -2.54603 2.49877 -0.04726
μ [Debye] 1.89255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2880875 Eh
Final Single Point Energy -970.31169942
CPCM Dielectric -0.02293324 Eh
Nuclear Repulsion 1757.59292585 Eh
Dispersion correction -0.023611926 Eh

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