GENERAL INFO

Title: Methoprene_CONF474_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349433
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 1.429857
O1 C14 1.408629
O2 C20 1.444186
O2 C19 1.333821
O3 C19 1.215061
C4 C5 1.524245
C4 H23 1.094585
C4 C6 1.525082
C4 H24 1.092887
C5 H25 1.095326
C5 H26 1.094419
C5 C7 1.535922
C6 H28 1.095835
C6 C8 1.528100
C6 H27 1.096055
C7 C10 1.527977
C7 C11 1.523993
C8 H29 1.095995
C8 C12 1.525133
C8 C9 1.539169
C9 C13 1.490838
C9 H30 1.093169
C9 H31 1.095769
C10 H33 1.091765
C10 H32 1.090660
C10 H34 1.091311
C11 H37 1.091756
C11 H36 1.090115
C11 H35 1.090843
C12 H39 1.091812
C12 H38 1.092119
C12 H40 1.090189
C13 C15 1.337742
C13 H41 1.085582
C14 H43 1.094623
C14 H44 1.090266
C14 H42 1.094426
C15 H45 1.086677
C15 C16 1.461122
C16 C17 1.495168
C16 C18 1.351492
C17 H47 1.082174
C17 H48 1.091345
C17 H46 1.091300
C18 C19 1.465218
C18 H49 1.083927
C20 H50 1.092252
C20 C22 1.513511
C20 C21 1.515914
C21 H53 1.089550
C21 H52 1.090180
C21 H51 1.091164
C22 H54 1.090299
C22 H55 1.091192
C22 H56 1.089744

Solvation input

CPCM Dielectric -0.02874224Eh

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 -970.27477718 Eh
Nuclear Repulsion 1764.93430710 Eh
Electronic Energy -2735.20908428 Eh
One Electron Energy -4822.36666528 Eh
Two Electron Energy 2087.15758100 Eh
Potential Energy -1935.87995945 Eh
Kinetic Energy 965.60518226 Eh
Virial Ratio 2.00483593
Dispersion correction -0.023929443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.08559 17.03408 -0.05151
y 10.35597 -10.01666 0.33930
z -0.89559 -0.04492 -0.94050
μ [Debye] 2.54475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27477718 Eh
Final Single Point Energy -970.29870662
CPCM Dielectric -0.02874224 Eh
Nuclear Repulsion 1764.9343071 Eh
Dispersion correction -0.023929443 Eh

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