GENERAL INFO

Title: Methoprene_CONF574_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349591
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 1.428469
O1 C14 1.405115
O2 C20 1.441361
O2 C19 1.333388
O3 C19 1.212148
C4 H24 1.094220
C4 C6 1.526947
C4 C5 1.524988
C4 H23 1.093306
C5 H26 1.094378
C5 H25 1.094782
C5 C7 1.535965
C6 H28 1.095291
C6 C8 1.531559
C6 H27 1.095692
C7 C10 1.524290
C7 C11 1.527922
C8 C12 1.523981
C8 H29 1.095101
C8 C9 1.541542
C9 H31 1.093352
C9 C13 1.491290
C9 H30 1.095261
C10 H33 1.091327
C10 H34 1.090868
C10 H32 1.092192
C11 H37 1.092491
C11 H36 1.091686
C11 H35 1.092547
C12 H38 1.091795
C12 H40 1.092089
C12 H39 1.092444
C13 C15 1.337160
C13 H41 1.086014
C14 H44 1.091425
C14 H42 1.095688
C14 H43 1.095612
C15 C16 1.460861
C15 H45 1.086898
C16 C18 1.350199
C16 C17 1.495835
C17 H47 1.091961
C17 H46 1.083313
C17 H48 1.092117
C18 C19 1.466616
C18 H49 1.084577
C20 C21 1.516686
C20 C22 1.513594
C20 H50 1.092500
C21 H51 1.090722
C21 H52 1.090420
C21 H53 1.091758
C22 H55 1.090914
C22 H54 1.090106
C22 H56 1.091835

Solvation input

CPCM Dielectric -0.02297551Eh

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 -970.28671136 Eh
Nuclear Repulsion 1791.80662240 Eh
Electronic Energy -2762.09333376 Eh
One Electron Energy -4875.92304153 Eh
Two Electron Energy 2113.82970776 Eh
Potential Energy -1935.87977988 Eh
Kinetic Energy 965.59306852 Eh
Virial Ratio 2.00486089
Dispersion correction -0.025516882 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.34233 21.94159 -1.40074
y 1.43630 -2.45574 -1.01944
z 1.13148 -1.45744 -0.32596
μ [Debye] 4.48075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28671136 Eh
Final Single Point Energy -970.31222824
CPCM Dielectric -0.02297551 Eh
Nuclear Repulsion 1791.8066224 Eh
Dispersion correction -0.025516882 Eh

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