GENERAL INFO

Title: Methoprene_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349631
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 1.404823
O1 C7 1.428670
O2 C20 1.442784
O2 C19 1.333851
O3 C19 1.212530
C4 H23 1.087268
C4 H24 1.094592
C4 C5 1.526672
C4 C6 1.526097
C5 H26 1.094023
C5 H25 1.096148
C5 C7 1.534348
C6 H28 1.096710
C6 H27 1.096053
C6 C8 1.534111
C7 C11 1.527510
C7 C10 1.528042
C8 H29 1.097289
C8 C9 1.541637
C8 C12 1.525736
C9 H30 1.096599
C9 C13 1.490289
C9 H31 1.094442
C10 H34 1.092010
C10 H33 1.091549
C10 H32 1.091071
C11 H37 1.091663
C11 H35 1.091405
C11 H36 1.091235
C12 H38 1.091516
C12 H39 1.093107
C12 H40 1.091729
C13 H41 1.086629
C13 C15 1.337030
C14 H44 1.095614
C14 H42 1.095651
C14 H43 1.090640
C15 H45 1.086753
C15 C16 1.459766
C16 C17 1.495994
C16 C18 1.351145
C17 H47 1.092444
C17 H46 1.091043
C17 H48 1.082762
C18 C19 1.465776
C18 H49 1.084216
C20 C22 1.515845
C20 H50 1.092379
C20 C21 1.513773
C21 H52 1.090184
C21 H51 1.091472
C21 H53 1.091272
C22 H54 1.090736
C22 H55 1.090113
C22 H56 1.091537

Solvation input

CPCM Dielectric -0.02224751Eh

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 -970.28556615 Eh
Nuclear Repulsion 1931.79553897 Eh
Electronic Energy -2902.08110512 Eh
One Electron Energy -5156.66308574 Eh
Two Electron Energy 2254.58198062 Eh
Potential Energy -1935.87935126 Eh
Kinetic Energy 965.59378511 Eh
Virial Ratio 2.00485896
Dispersion correction -0.028435303 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.85596 13.02928 -0.82668
y 8.22352 -7.75170 0.47182
z 2.24557 -2.03718 0.20839
μ [Debye] 2.47670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28556615 Eh
Final Single Point Energy -970.31400145
CPCM Dielectric -0.02224751 Eh
Nuclear Repulsion 1931.79553897 Eh
Dispersion correction -0.028435303 Eh

Report data Creative Commons License
This HTML file Creative Commons License