GENERAL INFO

Title: Methoprene_CONF269_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349494
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 1.408568
O1 C7 1.429452
O2 C19 1.334126
O2 C20 1.444769
O3 C19 1.215044
C4 C6 1.528280
C4 H24 1.091667
C4 H23 1.093523
C4 C5 1.525006
C5 H26 1.093709
C5 H25 1.095815
C5 C7 1.536582
C6 H28 1.095753
C6 H27 1.095576
C6 C8 1.532737
C7 C10 1.527603
C7 C11 1.524174
C8 C9 1.535689
C8 C12 1.525420
C8 H29 1.095743
C9 H30 1.096923
C9 H31 1.094559
C9 C13 1.489157
C10 H34 1.091374
C10 H32 1.090643
C10 H33 1.091887
C11 H35 1.091055
C11 H36 1.090221
C11 H37 1.091843
C12 H40 1.091013
C12 H39 1.091379
C12 H38 1.092914
C13 H41 1.086581
C13 C15 1.337799
C14 H44 1.090307
C14 H43 1.094666
C14 H42 1.094483
C15 C16 1.459410
C15 H45 1.086518
C16 C18 1.351726
C16 C17 1.494821
C17 H48 1.082120
C17 H47 1.091622
C17 H46 1.091298
C18 C19 1.463823
C18 H49 1.083895
C20 H50 1.092045
C20 C21 1.516434
C20 C22 1.513281
C21 H53 1.090242
C21 H51 1.089734
C21 H52 1.091085
C22 H54 1.090273
C22 H56 1.089751
C22 H55 1.091097

Solvation input

CPCM Dielectric -0.02958564Eh

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 -970.27249217 Eh
Nuclear Repulsion 1850.20337533 Eh
Electronic Energy -2820.47586750 Eh
One Electron Energy -4992.96243210 Eh
Two Electron Energy 2172.48656460 Eh
Potential Energy -1935.88541040 Eh
Kinetic Energy 965.61291823 Eh
Virial Ratio 2.00482551
Dispersion correction -0.026438621 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.08236 17.54975 -1.53262
y 5.05105 -5.87797 -0.82691
z 3.22389 -2.93288 0.29102
μ [Debye] 4.48783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27249217 Eh
Final Single Point Energy -970.29893079
CPCM Dielectric -0.02958564 Eh
Nuclear Repulsion 1850.20337533 Eh
Dispersion correction -0.026438621 Eh

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