GENERAL INFO

Title: Methoprene_CONF204_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349679
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 1.427135
O1 C14 1.405322
O2 C20 1.441949
O2 C19 1.333267
O3 C19 1.212280
C4 H23 1.094503
C4 H24 1.093565
C4 C6 1.524560
C4 C5 1.525677
C5 H25 1.095835
C5 H26 1.094612
C5 C7 1.536096
C6 H28 1.094565
C6 H27 1.096949
C6 C8 1.529546
C7 C11 1.524221
C7 C10 1.528359
C8 H29 1.097488
C8 C9 1.540236
C8 C12 1.523479
C9 H30 1.095416
C9 H31 1.094499
C9 C13 1.490109
C10 H34 1.091724
C10 H33 1.092045
C10 H32 1.090905
C11 H37 1.092144
C11 H35 1.091262
C11 H36 1.090519
C12 H39 1.093141
C12 H38 1.091143
C12 H40 1.091814
C13 H41 1.086587
C13 C15 1.336913
C14 H43 1.091285
C14 H44 1.095465
C14 H42 1.095492
C15 H45 1.086821
C15 C16 1.460963
C16 C17 1.495632
C16 C18 1.350362
C17 H48 1.082930
C17 H46 1.091590
C17 H47 1.091969
C18 C19 1.466462
C18 H49 1.084416
C20 C22 1.513708
C20 C21 1.516958
C20 H50 1.092710
C21 H53 1.090750
C21 H52 1.091719
C21 H51 1.090047
C22 H54 1.091554
C22 H55 1.090000
C22 H56 1.090875

Solvation input

CPCM Dielectric -0.02248136Eh

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 -970.28862655 Eh
Nuclear Repulsion 1802.36616721 Eh
Electronic Energy -2772.65479375 Eh
One Electron Energy -4897.11766264 Eh
Two Electron Energy 2124.46286888 Eh
Potential Energy -1935.88729937 Eh
Kinetic Energy 965.59867282 Eh
Virial Ratio 2.00485704
Dispersion correction -0.024027607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.79868 17.40749 -0.39119
y 10.45441 -10.66151 -0.20710
z 6.49448 -5.27296 1.22152
μ [Debye] 3.30242

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28862655 Eh
Final Single Point Energy -970.31265415
CPCM Dielectric -0.02248136 Eh
Nuclear Repulsion 1802.36616721 Eh
Dispersion correction -0.024027607 Eh

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