GENERAL INFO

Title: Methoprene_CONF211_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349677
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 1.404634
O1 C7 1.426970
O2 C19 1.333023
O2 C20 1.441898
O3 C19 1.212366
C4 C6 1.524781
C4 H23 1.094576
C4 C5 1.523832
C4 H24 1.092654
C5 H26 1.095596
C5 C7 1.537249
C5 H25 1.094701
C6 H27 1.096604
C6 C8 1.529259
C6 H28 1.095703
C7 C11 1.528359
C7 C10 1.524555
C8 C9 1.536036
C8 H29 1.097616
C8 C12 1.523902
C9 H30 1.094457
C9 C13 1.490348
C9 H31 1.096535
C10 H33 1.090619
C10 H34 1.091973
C10 H32 1.090981
C11 H35 1.091617
C11 H37 1.092097
C11 H36 1.091002
C12 H38 1.090315
C12 H40 1.091442
C12 H39 1.093470
C13 C15 1.336923
C13 H41 1.086813
C14 H42 1.095397
C14 H43 1.090982
C14 H44 1.095423
C15 H45 1.086710
C15 C16 1.461685
C16 C18 1.350488
C16 C17 1.495375
C17 H47 1.091503
C17 H46 1.082670
C17 H48 1.091884
C18 H49 1.084196
C18 C19 1.466878
C20 C21 1.513763
C20 H50 1.092658
C20 C22 1.516522
C21 H52 1.091518
C21 H51 1.090706
C21 H53 1.090175
C22 H56 1.091495
C22 H55 1.089985
C22 H54 1.090702

Solvation input

CPCM Dielectric -0.02294266Eh

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 -970.28967180 Eh
Nuclear Repulsion 1717.23004964 Eh
Electronic Energy -2687.51972145 Eh
One Electron Energy -4726.87572505 Eh
Two Electron Energy 2039.35600361 Eh
Potential Energy -1935.89240179 Eh
Kinetic Energy 965.60272998 Eh
Virial Ratio 2.00485390
Dispersion correction -0.023412095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.39284 22.78065 -0.61219
y 14.44980 -13.57908 0.87073
z -0.39481 -0.78603 -1.18084
μ [Debye] 4.04085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2896718 Eh
Final Single Point Energy -970.3130839
CPCM Dielectric -0.02294266 Eh
Nuclear Repulsion 1717.23004964 Eh
Dispersion correction -0.023412095 Eh

Report data Creative Commons License
This HTML file Creative Commons License