GENERAL INFO

Title: Methoprene_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349585
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 1.405952
O1 C7 1.428834
O2 C19 1.332946
O2 C20 1.443042
O3 C19 1.212804
C4 H23 1.091484
C4 C5 1.524396
C4 H24 1.093796
C4 C6 1.527145
C5 H25 1.095435
C5 H26 1.094701
C5 C7 1.537036
C6 H28 1.096318
C6 H27 1.095251
C6 C8 1.535801
C7 C11 1.524895
C7 C10 1.528903
C8 C12 1.524982
C8 H29 1.096848
C8 C9 1.540264
C9 H30 1.096011
C9 C13 1.487979
C9 H31 1.094432
C10 H33 1.092289
C10 H34 1.091635
C10 H32 1.091063
C11 H37 1.092049
C11 H35 1.090840
C11 H36 1.090449
C12 H38 1.091297
C12 H39 1.092913
C12 H40 1.091987
C13 H41 1.086176
C13 C15 1.337602
C14 H42 1.090447
C14 H44 1.095418
C14 H43 1.095011
C15 C16 1.460212
C15 H45 1.086671
C16 C18 1.351208
C16 C17 1.495283
C17 H46 1.092966
C17 H48 1.090845
C17 H47 1.082263
C18 H49 1.084279
C18 C19 1.465661
C20 C21 1.517544
C20 H50 1.092758
C20 C22 1.513811
C21 H51 1.090728
C21 H53 1.091553
C21 H52 1.089883
C22 H55 1.091572
C22 H54 1.090644
C22 H56 1.090042

Solvation input

CPCM Dielectric -0.02203127Eh

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 -970.28717662 Eh
Nuclear Repulsion 1920.22527261 Eh
Electronic Energy -2890.51244923 Eh
One Electron Energy -5133.25448101 Eh
Two Electron Energy 2242.74203178 Eh
Potential Energy -1935.88375944 Eh
Kinetic Energy 965.59658282 Eh
Virial Ratio 2.00485772
Dispersion correction -0.028518585 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.83756 14.91102 -0.92654
y 7.32287 -7.62687 -0.30400
z 7.43871 -6.08917 1.34954
μ [Debye] 4.23205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28717662 Eh
Final Single Point Energy -970.31569521
CPCM Dielectric -0.02203127 Eh
Nuclear Repulsion 1920.22527261 Eh
Dispersion correction -0.028518585 Eh

Report data Creative Commons License
This HTML file Creative Commons License