GENERAL INFO

Title: Methoprene_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349430
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 1.409002
O1 C7 1.431018
O2 C19 1.333920
O2 C20 1.444770
O3 C19 1.215591
C4 H23 1.091452
C4 C5 1.523831
C4 H24 1.093922
C4 C6 1.526127
C5 H25 1.095504
C5 H26 1.094471
C5 C7 1.535081
C6 H27 1.095108
C6 H28 1.096405
C6 C8 1.534826
C7 C11 1.524375
C7 C10 1.528058
C8 H29 1.096684
C8 C9 1.538985
C8 C12 1.524442
C9 H30 1.096036
C9 C13 1.488071
C9 H31 1.094255
C10 H33 1.091749
C10 H34 1.091266
C10 H32 1.090666
C11 H37 1.091794
C11 H35 1.090753
C11 H36 1.090219
C12 H38 1.090972
C12 H39 1.092641
C12 H40 1.091605
C13 H41 1.086099
C13 C15 1.338003
C14 H44 1.094638
C14 H43 1.094521
C14 H42 1.090613
C15 C16 1.459647
C15 H45 1.086405
C16 C18 1.351847
C16 C17 1.495079
C17 H46 1.090470
C17 H48 1.082102
C17 H47 1.092894
C18 H49 1.083933
C18 C19 1.463316
C20 C21 1.516399
C20 H50 1.092115
C20 C22 1.512936
C21 H53 1.090340
C21 H52 1.091100
C21 H51 1.089613
C22 H54 1.089758
C22 H56 1.091093
C22 H55 1.090291

Solvation input

CPCM Dielectric -0.02809668Eh

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 -970.27467457 Eh
Nuclear Repulsion 1911.71354257 Eh
Electronic Energy -2881.98821714 Eh
One Electron Energy -5116.33385385 Eh
Two Electron Energy 2234.34563671 Eh
Potential Energy -1935.88515367 Eh
Kinetic Energy 965.61047910 Eh
Virial Ratio 2.00483031
Dispersion correction -0.028350001 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.26794 15.19122 -1.07671
y 6.29817 -6.85540 -0.55722
z 6.89298 -5.49976 1.39323
μ [Debye] 4.69435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27467457 Eh
Final Single Point Energy -970.30302457
CPCM Dielectric -0.02809668 Eh
Nuclear Repulsion 1911.71354257 Eh
Dispersion correction -0.028350001 Eh

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