GENERAL INFO

Title: Methoprene_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349573
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 1.429951
O1 C14 1.404632
O2 C19 1.333358
O2 C20 1.442055
O3 C19 1.212634
C4 H23 1.093348
C4 C6 1.528934
C4 C5 1.526708
C4 H24 1.090979
C5 C7 1.536052
C5 H25 1.094502
C5 H26 1.094846
C6 H28 1.095471
C6 H27 1.095652
C6 C8 1.535754
C7 C10 1.523508
C7 C11 1.528244
C8 C9 1.538427
C8 C12 1.524674
C8 H29 1.096814
C9 H31 1.094576
C9 H30 1.096821
C9 C13 1.489600
C10 H34 1.090738
C10 H32 1.092110
C10 H33 1.091098
C11 H35 1.092161
C11 H36 1.091721
C11 H37 1.090904
C12 H40 1.091905
C12 H38 1.091440
C12 H39 1.093136
C13 H41 1.086563
C13 C15 1.337756
C14 H44 1.090895
C14 H42 1.095399
C14 H43 1.095402
C15 C16 1.460915
C15 H45 1.086672
C16 C18 1.351149
C16 C17 1.495216
C17 H47 1.082729
C17 H46 1.092478
C17 H48 1.091296
C18 C19 1.466192
C18 H49 1.084223
C20 C22 1.514082
C20 C21 1.516881
C20 H50 1.092793
C21 H52 1.091500
C21 H53 1.090720
C21 H51 1.089948
C22 H55 1.091494
C22 H56 1.090145
C22 H54 1.090755

Solvation input

CPCM Dielectric -0.02269677Eh

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 -970.28566392 Eh
Nuclear Repulsion 1874.47583350 Eh
Electronic Energy -2844.76149742 Eh
One Electron Energy -5041.67235658 Eh
Two Electron Energy 2196.91085916 Eh
Potential Energy -1935.87927322 Eh
Kinetic Energy 965.59360930 Eh
Virial Ratio 2.00485924
Dispersion correction -0.027520990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.88795 18.34899 -1.53896
y 5.01724 -5.64875 -0.63151
z 4.24678 -3.72568 0.52110
μ [Debye] 4.43086

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28566392 Eh
Final Single Point Energy -970.31318491
CPCM Dielectric -0.02269677 Eh
Nuclear Repulsion 1874.4758335 Eh
Dispersion correction -0.027520990 Eh

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