GENERAL INFO

Title: Methoprene_CONF470_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349434
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 1.429375
O1 C14 1.408739
O2 C20 1.444379
O2 C19 1.333721
O3 C19 1.214929
C4 C5 1.524664
C4 H23 1.094878
C4 C6 1.524823
C4 H24 1.093151
C5 H25 1.095383
C5 H26 1.094380
C5 C7 1.535804
C6 H28 1.095893
C6 C8 1.527848
C6 H27 1.095954
C7 C11 1.524075
C7 C10 1.527834
C8 H29 1.096069
C8 C12 1.524948
C8 C9 1.539690
C9 C13 1.491369
C9 H30 1.093188
C9 H31 1.095482
C10 H33 1.092058
C10 H32 1.091023
C10 H34 1.091675
C11 H37 1.091942
C11 H36 1.089991
C11 H35 1.090953
C12 H38 1.091779
C12 H40 1.092130
C12 H39 1.090088
C13 C15 1.337631
C13 H41 1.085878
C14 H44 1.094847
C14 H42 1.091002
C14 H43 1.094983
C15 H45 1.086708
C15 C16 1.460707
C16 C17 1.495540
C16 C18 1.351298
C17 H47 1.082645
C17 H46 1.091195
C17 H48 1.091729
C18 C19 1.464989
C18 H49 1.084153
C20 H50 1.092315
C20 C22 1.513311
C20 C21 1.516539
C21 H51 1.089750
C21 H53 1.090376
C21 H52 1.091318
C22 H55 1.091218
C22 H54 1.090425
C22 H56 1.089609

Solvation input

CPCM Dielectric -0.02869312Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -970.27460612 Eh
Nuclear Repulsion 1769.84011730 Eh
Electronic Energy -2740.11472342 Eh
One Electron Energy -4832.17174083 Eh
Two Electron Energy 2092.05701741 Eh
Potential Energy -1935.87381346 Eh
Kinetic Energy 965.59920734 Eh
Virial Ratio 2.00484197
Dispersion correction -0.023989535 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.57033 16.50123 -0.06909
y 10.87868 -10.47083 0.40785
z -0.52660 -0.34272 -0.86932
μ [Debye] 2.44704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27460612 Eh
Final Single Point Energy -970.29859566
CPCM Dielectric -0.02869312 Eh
Nuclear Repulsion 1769.8401173 Eh
Dispersion correction -0.023989535 Eh

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