GENERAL INFO

Title: Methoprene_CONF187_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349529
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 C7 1.429671
O1 C14 1.408458
O2 C20 1.444594
O2 C19 1.333716
O3 C19 1.214797
C4 H23 1.094409
C4 C5 1.524619
C4 H24 1.092821
C4 C6 1.524257
C5 H25 1.095313
C5 H26 1.094372
C5 C7 1.535012
C6 H27 1.096798
C6 C8 1.528571
C6 H28 1.095202
C7 C11 1.524132
C7 C10 1.527833
C8 C12 1.523526
C8 H29 1.097391
C8 C9 1.535661
C9 C13 1.490182
C9 H31 1.094361
C9 H30 1.096188
C10 H32 1.090531
C10 H34 1.091241
C10 H33 1.091834
C11 H37 1.091761
C11 H36 1.090115
C11 H35 1.090937
C12 H40 1.092797
C12 H39 1.090333
C12 H38 1.091509
C13 C15 1.337198
C13 H41 1.086723
C14 H43 1.094459
C14 H42 1.090324
C14 H44 1.094521
C15 C16 1.460760
C15 H45 1.086527
C16 C17 1.495191
C16 C18 1.351267
C17 H47 1.082136
C17 H46 1.091322
C17 H48 1.091398
C18 H49 1.083794
C18 C19 1.464326
C20 C21 1.516005
C20 H50 1.092032
C20 C22 1.513250
C21 H53 1.089757
C21 H51 1.091163
C21 H52 1.090278
C22 H56 1.090269
C22 H55 1.089747
C22 H54 1.091094

Solvation input

CPCM Dielectric -0.02859698Eh

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 -970.27575587 Eh
Nuclear Repulsion 1773.94042173 Eh
Electronic Energy -2744.21617760 Eh
One Electron Energy -4840.35549114 Eh
Two Electron Energy 2096.13931354 Eh
Potential Energy -1935.89217728 Eh
Kinetic Energy 965.61642141 Eh
Virial Ratio 2.00482524
Dispersion correction -0.023710748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.87664 18.61852 -0.25812
y 9.56925 -9.91396 -0.34471
z 5.86707 -4.72812 1.13894
μ [Debye] 3.09499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27575587 Eh
Final Single Point Energy -970.29946662
CPCM Dielectric -0.02859698 Eh
Nuclear Repulsion 1773.94042173 Eh
Dispersion correction -0.023710748 Eh

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