GENERAL INFO

Title: Methoprene_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349485
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 1.408688
O1 C7 1.431398
O2 C19 1.334168
O2 C20 1.445181
O3 C19 1.215239
C4 H23 1.087515
C4 H24 1.094129
C4 C5 1.525571
C4 C6 1.524643
C5 C7 1.533205
C5 H26 1.093646
C5 H25 1.096019
C6 H28 1.096515
C6 H27 1.095670
C6 C8 1.532923
C7 C10 1.527262
C7 C11 1.526713
C8 H29 1.096926
C8 C9 1.541140
C8 C12 1.525114
C9 H30 1.096219
C9 C13 1.489563
C9 H31 1.094228
C10 H33 1.091431
C10 H32 1.090710
C10 H34 1.091794
C11 H35 1.091364
C11 H36 1.091711
C11 H37 1.090896
C12 H40 1.091127
C12 H38 1.092759
C12 H39 1.091383
C13 H41 1.086350
C13 C15 1.337774
C14 H44 1.094801
C14 H42 1.094972
C14 H43 1.089982
C15 H45 1.086395
C15 C16 1.459442
C16 C17 1.495889
C16 C18 1.352147
C17 H47 1.093024
C17 H46 1.090238
C17 H48 1.082149
C18 C19 1.464009
C18 H49 1.083979
C20 H50 1.092000
C20 C21 1.516949
C20 C22 1.512945
C21 H53 1.090447
C21 H51 1.089873
C21 H52 1.091276
C22 H54 1.091138
C22 H55 1.089761
C22 H56 1.090240

Solvation input

CPCM Dielectric -0.02816651Eh

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 -970.27298925 Eh
Nuclear Repulsion 1946.63950760 Eh
Electronic Energy -2916.91249685 Eh
One Electron Energy -5186.54716398 Eh
Two Electron Energy 2269.63466713 Eh
Potential Energy -1935.88458012 Eh
Kinetic Energy 965.61159087 Eh
Virial Ratio 2.00482741
Dispersion correction -0.029429706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.70776 13.74372 -0.96403
y 9.84568 -9.39354 0.45214
z 2.85265 -2.61099 0.24166
μ [Debye] 2.77533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27298925 Eh
Final Single Point Energy -970.30241896
CPCM Dielectric -0.02816651 Eh
Nuclear Repulsion 1946.6395076 Eh
Dispersion correction -0.029429706 Eh

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