GENERAL INFO

Title: Methoprene_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349418
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 1.408904
O1 C7 1.430523
O2 C20 1.444466
O2 C19 1.334011
O3 C19 1.214991
C4 H23 1.092452
C4 H24 1.094320
C4 C5 1.523727
C4 C6 1.523066
C5 C7 1.535316
C5 H25 1.095560
C5 H26 1.094201
C6 H28 1.096549
C6 H27 1.095348
C6 C8 1.528920
C7 C10 1.527979
C7 C11 1.524140
C8 H29 1.095788
C8 C9 1.540799
C8 C12 1.524915
C9 H31 1.095501
C9 H30 1.091937
C9 C13 1.490759
C10 H33 1.091202
C10 H32 1.091810
C10 H34 1.090582
C11 H35 1.091815
C11 H36 1.090772
C11 H37 1.090150
C12 H39 1.091388
C12 H40 1.091980
C12 H38 1.091509
C13 H41 1.085638
C13 C15 1.337899
C14 H42 1.094683
C14 H44 1.094631
C14 H43 1.090366
C15 C16 1.460040
C15 H45 1.086900
C16 C17 1.494845
C16 C18 1.351140
C17 H47 1.082087
C17 H48 1.091516
C17 H46 1.091149
C18 C19 1.463695
C18 H49 1.083817
C20 H50 1.092302
C20 C22 1.513323
C20 C21 1.516463
C21 H52 1.091082
C21 H51 1.089545
C21 H53 1.090270
C22 H54 1.091165
C22 H56 1.090312
C22 H55 1.089682

Solvation input

CPCM Dielectric -0.02787683Eh

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 -970.27533117 Eh
Nuclear Repulsion 1894.06775087 Eh
Electronic Energy -2864.34308204 Eh
One Electron Energy -5080.71308496 Eh
Two Electron Energy 2216.37000291 Eh
Potential Energy -1935.89477840 Eh
Kinetic Energy 965.61944723 Eh
Virial Ratio 2.00482166
Dispersion correction -0.027319260 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.17904 14.02449 -1.15455
y 7.08197 -6.83025 0.25172
z 2.49380 -2.35635 0.13744
μ [Debye] 3.02381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27533117 Eh
Final Single Point Energy -970.30265043
CPCM Dielectric -0.02787683 Eh
Nuclear Repulsion 1894.06775087 Eh
Dispersion correction -0.027319260 Eh

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