GENERAL INFO

Title: Methoprene_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349706
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 1.404831
O1 C7 1.428125
O2 C19 1.333572
O2 C20 1.441619
O3 C19 1.213345
C4 H23 1.090115
C4 H24 1.094080
C4 C5 1.526034
C4 C6 1.527245
C5 C7 1.533118
C5 H25 1.096133
C5 H26 1.094147
C6 H28 1.096602
C6 H27 1.095245
C6 C8 1.535006
C7 C10 1.527904
C7 C11 1.528131
C8 C12 1.524549
C8 H29 1.097014
C8 C9 1.540629
C9 H30 1.096013
C9 C13 1.489052
C9 H31 1.094603
C10 H33 1.091432
C10 H34 1.092288
C10 H32 1.091059
C11 H35 1.091209
C11 H37 1.091464
C11 H36 1.091223
C12 H38 1.091487
C12 H39 1.093095
C12 H40 1.092079
C13 H41 1.086442
C13 C15 1.337661
C14 H42 1.095530
C14 H43 1.095120
C14 H44 1.090479
C15 H45 1.086668
C15 C16 1.460034
C16 C17 1.496134
C16 C18 1.351337
C17 H47 1.092923
C17 H46 1.091082
C17 H48 1.082766
C18 H49 1.084434
C18 C19 1.465778
C20 C21 1.517248
C20 H50 1.092376
C20 C22 1.513254
C21 H51 1.090726
C21 H52 1.091712
C21 H53 1.090648
C22 H54 1.090883
C22 H55 1.091641
C22 H56 1.090125

Solvation input

CPCM Dielectric -0.02220516Eh

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 -970.28622781 Eh
Nuclear Repulsion 1935.70486934 Eh
Electronic Energy -2905.99109714 Eh
One Electron Energy -5164.86609916 Eh
Two Electron Energy 2258.87500202 Eh
Potential Energy -1935.87936772 Eh
Kinetic Energy 965.59313992 Eh
Virial Ratio 2.00486032
Dispersion correction -0.028498958 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.22334 14.22481 -0.99854
y 9.54101 -9.09941 0.44160
z 4.49204 -3.91421 0.57783
μ [Debye] 3.13989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28622781 Eh
Final Single Point Energy -970.31472676
CPCM Dielectric -0.02220516 Eh
Nuclear Repulsion 1935.70486934 Eh
Dispersion correction -0.028498958 Eh

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