GENERAL INFO

Title: Methoprene_CONF451_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349615
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 1.404903
O1 C7 1.427479
O2 C20 1.441615
O2 C19 1.332980
O3 C19 1.212188
C4 H23 1.093341
C4 H24 1.094811
C4 C6 1.524653
C4 C5 1.524722
C5 H25 1.094910
C5 C7 1.537254
C5 H26 1.095409
C6 C8 1.530153
C6 H27 1.095590
C6 H28 1.096018
C7 C10 1.524713
C7 C11 1.528339
C8 C12 1.523972
C8 H29 1.096355
C8 C9 1.539559
C9 C13 1.491462
C9 H31 1.093483
C9 H30 1.095011
C10 H33 1.090536
C10 H32 1.091133
C10 H34 1.092074
C11 H35 1.092404
C11 H37 1.091196
C11 H36 1.091740
C12 H39 1.092116
C12 H40 1.091827
C12 H38 1.092441
C13 H41 1.086108
C13 C15 1.337494
C14 H43 1.095549
C14 H44 1.095379
C14 H42 1.091113
C15 C16 1.461226
C15 H45 1.086915
C16 C17 1.495230
C16 C18 1.350474
C17 H46 1.082948
C17 H48 1.091806
C17 H47 1.091799
C18 C19 1.467012
C18 H49 1.084312
C20 C21 1.516568
C20 C22 1.513739
C20 H50 1.092709
C21 H51 1.090074
C21 H52 1.091647
C21 H53 1.090704
C22 H54 1.090736
C22 H56 1.090135
C22 H55 1.091671

Solvation input

CPCM Dielectric -0.02313280Eh

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 -970.28858513 Eh
Nuclear Repulsion 1764.41559958 Eh
Electronic Energy -2734.70418471 Eh
One Electron Energy -4821.14293177 Eh
Two Electron Energy 2086.43874706 Eh
Potential Energy -1935.88018829 Eh
Kinetic Energy 965.59160316 Eh
Virial Ratio 2.00486436
Dispersion correction -0.024246929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.86179 19.98703 -0.87476
y 5.24290 -5.74116 -0.49826
z 3.58027 -3.25170 0.32857
μ [Debye] 2.69169

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28858513 Eh
Final Single Point Energy -970.31283206
CPCM Dielectric -0.0231328 Eh
Nuclear Repulsion 1764.41559958 Eh
Dispersion correction -0.024246929 Eh

Report data Creative Commons License
This HTML file Creative Commons License