GENERAL INFO

Title: Methoprene_CONF284_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349488
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 1.430250
O1 C14 1.408895
O2 C20 1.445167
O2 C19 1.334006
O3 C19 1.214995
C4 H23 1.092911
C4 C6 1.527031
C4 H24 1.093031
C4 C5 1.526725
C5 H26 1.093703
C5 H25 1.094038
C5 C7 1.535082
C6 H27 1.095357
C6 H28 1.095448
C6 C8 1.531621
C7 C10 1.523669
C7 C11 1.527219
C8 H29 1.096511
C8 C12 1.523801
C8 C9 1.535800
C9 H31 1.095218
C9 C13 1.488741
C9 H30 1.094578
C10 H34 1.091019
C10 H33 1.091683
C10 H32 1.090126
C11 H37 1.091355
C11 H36 1.091711
C11 H35 1.090510
C12 H39 1.091180
C12 H40 1.092944
C12 H38 1.091019
C13 C15 1.337452
C13 H41 1.086688
C14 H43 1.094817
C14 H44 1.090165
C14 H42 1.094514
C15 C16 1.460583
C15 H45 1.086491
C16 C18 1.351630
C16 C17 1.495491
C17 H47 1.082027
C17 H48 1.091237
C17 H46 1.091351
C18 H49 1.083960
C18 C19 1.464204
C20 C21 1.513154
C20 C22 1.516157
C20 H50 1.092094
C21 H51 1.090222
C21 H52 1.091086
C21 H53 1.089776
C22 H55 1.091127
C22 H56 1.090265
C22 H54 1.089620

Solvation input

CPCM Dielectric -0.02901573Eh

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 -970.27440783 Eh
Nuclear Repulsion 1783.06759803 Eh
Electronic Energy -2753.34200585 Eh
One Electron Energy -4858.38613061 Eh
Two Electron Energy 2105.04412475 Eh
Potential Energy -1935.88992191 Eh
Kinetic Energy 965.61551409 Eh
Virial Ratio 2.00482479
Dispersion correction -0.025306564 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.09854 21.98357 -1.11497
y 2.02065 -2.61549 -0.59484
z -0.61089 0.77784 0.16695
μ [Debye] 3.24004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27440783 Eh
Final Single Point Energy -970.29971439
CPCM Dielectric -0.02901573 Eh
Nuclear Repulsion 1783.06759803 Eh
Dispersion correction -0.025306564 Eh

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