GENERAL INFO

Title: Methoprene_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349562
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 1.405276
O1 C7 1.430250
O2 C19 1.333737
O2 C20 1.442122
O3 C19 1.212442
C4 H23 1.093188
C4 C6 1.528498
C4 C5 1.527034
C4 H24 1.090892
C5 C7 1.535932
C5 H25 1.094427
C5 H26 1.094800
C6 H28 1.095495
C6 H27 1.095679
C6 C8 1.535803
C7 C10 1.524313
C7 C11 1.528411
C8 C9 1.538292
C8 C12 1.524745
C8 H29 1.096987
C9 H31 1.094506
C9 H30 1.096763
C9 C13 1.489697
C10 H33 1.091110
C10 H32 1.092093
C10 H34 1.090681
C11 H37 1.091022
C11 H36 1.091640
C11 H35 1.092176
C12 H40 1.091858
C12 H38 1.091457
C12 H39 1.093077
C13 H41 1.086631
C13 C15 1.337508
C14 H44 1.091065
C14 H42 1.095443
C14 H43 1.095606
C15 C16 1.460521
C15 H45 1.086661
C16 C18 1.350970
C16 C17 1.496227
C17 H46 1.083077
C17 H48 1.092974
C17 H47 1.090679
C18 C19 1.466142
C18 H49 1.084242
C20 C21 1.517182
C20 H50 1.092820
C20 C22 1.513925
C21 H53 1.090650
C21 H51 1.089833
C21 H52 1.091558
C22 H54 1.090745
C22 H56 1.090129
C22 H55 1.091610

Solvation input

CPCM Dielectric -0.02290235Eh

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 -970.28554205 Eh
Nuclear Repulsion 1877.67714999 Eh
Electronic Energy -2847.96269204 Eh
One Electron Energy -5048.10041589 Eh
Two Electron Energy 2200.13772385 Eh
Potential Energy -1935.87571069 Eh
Kinetic Energy 965.59016863 Eh
Virial Ratio 2.00486270
Dispersion correction -0.027402035 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.62516 18.07938 -1.54578
y 5.72726 -6.26048 -0.53322
z 4.81016 -4.18991 0.62025
μ [Debye] 4.44521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28554205 Eh
Final Single Point Energy -970.31294409
CPCM Dielectric -0.02290235 Eh
Nuclear Repulsion 1877.67714999 Eh
Dispersion correction -0.027402035 Eh

Report data Creative Commons License
This HTML file Creative Commons License