GENERAL INFO

Title: Methoprene_CONF621_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349406
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 1.408103
O1 C7 1.429847
O2 C20 1.443997
O2 C19 1.333957
O3 C19 1.214754
C4 C6 1.524965
C4 H23 1.092125
C4 C5 1.524798
C4 H24 1.093922
C5 H26 1.093915
C5 H25 1.095887
C5 C7 1.533184
C6 H28 1.096416
C6 H27 1.095213
C6 C8 1.531075
C7 C10 1.528150
C7 C11 1.527655
C8 H29 1.096679
C8 C12 1.523830
C8 C9 1.539379
C9 H31 1.091828
C9 C13 1.491515
C9 H30 1.095852
C10 H34 1.091793
C10 H33 1.091182
C10 H32 1.090662
C11 H35 1.091246
C11 H36 1.091047
C11 H37 1.090918
C12 H39 1.090988
C12 H40 1.091282
C12 H38 1.092743
C13 H41 1.085515
C13 C15 1.337558
C14 H42 1.090351
C14 H43 1.094389
C14 H44 1.094184
C15 C16 1.459870
C15 H45 1.086777
C16 C18 1.351133
C16 C17 1.494548
C17 H47 1.091432
C17 H48 1.082297
C17 H46 1.091177
C18 C19 1.463909
C18 H49 1.083794
C20 C21 1.516159
C20 C22 1.513318
C20 H50 1.092122
C21 H52 1.090233
C21 H51 1.091187
C21 H53 1.089712
C22 H55 1.090252
C22 H54 1.089712
C22 H56 1.091157

Solvation input

CPCM Dielectric -0.02803133Eh

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 -970.27394925 Eh
Nuclear Repulsion 1754.56596039 Eh
Electronic Energy -2724.83990964 Eh
One Electron Energy -4801.94232686 Eh
Two Electron Energy 2077.10241722 Eh
Potential Energy -1935.88664393 Eh
Kinetic Energy 965.61269468 Eh
Virial Ratio 2.00482725
Dispersion correction -0.023133395 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.67103 19.64683 -1.02420
y 14.51944 -13.09667 1.42277
z -2.36831 2.16751 -0.20080
μ [Debye] 4.48509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27394925 Eh
Final Single Point Energy -970.29708265
CPCM Dielectric -0.02803133 Eh
Nuclear Repulsion 1754.56596039 Eh
Dispersion correction -0.023133395 Eh

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