GENERAL INFO

Title: Methoprene_CONF305_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349480
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 1.408174
O1 C7 1.429304
O2 C20 1.444196
O2 C19 1.334016
O3 C19 1.214943
C4 C5 1.525493
C4 H23 1.093744
C4 H24 1.093113
C4 C6 1.524402
C5 C7 1.532236
C5 H26 1.093854
C5 H25 1.096192
C6 H27 1.096793
C6 C8 1.528720
C6 H28 1.094355
C7 C11 1.527432
C7 C10 1.527848
C8 H29 1.097224
C8 C9 1.539856
C8 C12 1.523264
C9 H31 1.094282
C9 H30 1.095062
C9 C13 1.489541
C10 H33 1.091006
C10 H32 1.090621
C10 H34 1.091863
C11 H35 1.091037
C11 H37 1.090748
C11 H36 1.090840
C12 H40 1.090657
C12 H38 1.092812
C12 H39 1.091431
C13 H41 1.086350
C13 C15 1.337182
C14 H44 1.090564
C14 H43 1.094434
C14 H42 1.094598
C15 H45 1.086591
C15 C16 1.460409
C16 C17 1.495335
C16 C18 1.351187
C17 H48 1.082412
C17 H46 1.091191
C17 H47 1.091535
C18 C19 1.464419
C18 H49 1.084110
C20 C21 1.516622
C20 C22 1.513244
C20 H50 1.092240
C21 H52 1.090289
C21 H53 1.089789
C21 H51 1.091266
C22 H54 1.091175
C22 H55 1.089624
C22 H56 1.090396

Solvation input

CPCM Dielectric -0.02800423Eh

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 -970.27453689 Eh
Nuclear Repulsion 1784.07898552 Eh
Electronic Energy -2754.35352241 Eh
One Electron Energy -4861.19720596 Eh
Two Electron Energy 2106.84368354 Eh
Potential Energy -1935.88784609 Eh
Kinetic Energy 965.61330920 Eh
Virial Ratio 2.00482722
Dispersion correction -0.023468974 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.04404 19.67680 -1.36725
y 13.10574 -12.66719 0.43855
z 5.99975 -4.87095 1.12880
μ [Debye] 4.64244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27453689 Eh
Final Single Point Energy -970.29800586
CPCM Dielectric -0.02800423 Eh
Nuclear Repulsion 1784.07898552 Eh
Dispersion correction -0.023468974 Eh

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