GENERAL INFO

Title: Methoprene_CONF687_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349571
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 C7 1.427130
O1 C14 1.404791
O2 C20 1.441876
O2 C19 1.333079
O3 C19 1.212257
C4 C6 1.525072
C4 H24 1.093083
C4 H23 1.094388
C4 C5 1.524145
C5 H25 1.095790
C5 H26 1.094644
C5 C7 1.536105
C6 H27 1.096625
C6 H28 1.095588
C6 C8 1.529664
C7 C11 1.524511
C7 C10 1.528138
C8 C12 1.524569
C8 H29 1.096948
C8 C9 1.539374
C9 H31 1.093156
C9 C13 1.491926
C9 H30 1.095528
C10 H34 1.091471
C10 H32 1.091234
C10 H33 1.090305
C11 H35 1.090351
C11 H37 1.090905
C11 H36 1.091840
C12 H38 1.091346
C12 H39 1.090674
C12 H40 1.093460
C13 H41 1.085196
C13 C15 1.337150
C14 H43 1.095312
C14 H42 1.095179
C14 H44 1.091074
C15 H45 1.086840
C15 C16 1.460559
C16 C17 1.495277
C16 C18 1.350553
C17 H48 1.082827
C17 H47 1.091822
C17 H46 1.091692
C18 H49 1.084388
C18 C19 1.466676
C20 H50 1.092484
C20 C21 1.513532
C20 C22 1.516588
C21 H52 1.090790
C21 H51 1.089795
C21 H53 1.091457
C22 H56 1.091502
C22 H54 1.090517
C22 H55 1.089972

Solvation input

CPCM Dielectric -0.02295442Eh

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 -970.28837721 Eh
Nuclear Repulsion 1730.00167681 Eh
Electronic Energy -2700.29005401 Eh
One Electron Energy -4752.39494501 Eh
Two Electron Energy 2052.10489099 Eh
Potential Energy -1935.89916522 Eh
Kinetic Energy 965.61078801 Eh
Virial Ratio 2.00484418
Dispersion correction -0.023383451 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.65997 22.69249 -0.96748
y 11.32021 -11.01681 0.30340
z 3.59287 -2.44068 1.15220
μ [Debye] 3.90116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28837721 Eh
Final Single Point Energy -970.31176066
CPCM Dielectric -0.02295442 Eh
Nuclear Repulsion 1730.00167681 Eh
Dispersion correction -0.023383451 Eh

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