GENERAL INFO

Title: Methoprene_CONF456_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349612
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 1.404260
O1 C7 1.426631
O2 C20 1.442201
O2 C19 1.332849
O3 C19 1.212283
C4 C5 1.524963
C4 H23 1.093689
C4 H24 1.093138
C4 C6 1.525718
C5 H26 1.094261
C5 C7 1.532837
C5 H25 1.096163
C6 H28 1.095858
C6 H27 1.095937
C6 C8 1.530489
C7 C11 1.527750
C7 C10 1.528504
C8 C12 1.524134
C8 H29 1.096378
C8 C9 1.539538
C9 C13 1.491246
C9 H31 1.093374
C9 H30 1.095807
C10 H32 1.092341
C10 H34 1.091512
C10 H33 1.090930
C11 H35 1.091250
C11 H36 1.091581
C11 H37 1.091218
C12 H40 1.092049
C12 H38 1.090707
C12 H39 1.092212
C13 C15 1.337271
C13 H41 1.085760
C14 H44 1.095191
C14 H43 1.095372
C14 H42 1.091061
C15 C16 1.461098
C15 H45 1.086844
C16 C18 1.350486
C16 C17 1.495104
C17 H47 1.082636
C17 H48 1.091882
C17 H46 1.091651
C18 C19 1.466520
C18 H49 1.084149
C20 C21 1.513773
C20 C22 1.516638
C20 H50 1.092674
C21 H52 1.091489
C21 H53 1.090149
C21 H51 1.090671
C22 H56 1.091538
C22 H54 1.090708
C22 H55 1.089979

Solvation input

CPCM Dielectric -0.02238197Eh

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 -970.28793642 Eh
Nuclear Repulsion 1734.78534547 Eh
Electronic Energy -2705.07328189 Eh
One Electron Energy -4762.22008581 Eh
Two Electron Energy 2057.14680392 Eh
Potential Energy -1935.89351513 Eh
Kinetic Energy 965.60557871 Eh
Virial Ratio 2.00484914
Dispersion correction -0.023534403 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.71607 21.69838 -1.01770
y 10.37583 -10.29247 0.08336
z 3.56546 -2.98964 0.57583
μ [Debye] 2.97969

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28793642 Eh
Final Single Point Energy -970.31147082
CPCM Dielectric -0.02238197 Eh
Nuclear Repulsion 1734.78534547 Eh
Dispersion correction -0.023534403 Eh

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