GENERAL INFO

Title: Methoprene_CONF217_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349513
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 1.408382
O1 C7 1.429573
O2 C20 1.443869
O2 C19 1.333620
O3 C19 1.214911
C4 H24 1.092874
C4 H23 1.094335
C4 C5 1.524320
C4 C6 1.524076
C5 H25 1.095311
C5 H26 1.094357
C5 C7 1.535169
C6 H27 1.096769
C6 C8 1.528530
C6 H28 1.095460
C7 C11 1.524046
C7 C10 1.527727
C8 H29 1.097414
C8 C12 1.523513
C8 C9 1.534564
C9 H30 1.096430
C9 C13 1.490839
C9 H31 1.094418
C10 H32 1.090619
C10 H34 1.091202
C10 H33 1.091920
C11 H37 1.091766
C11 H36 1.090134
C11 H35 1.090929
C12 H39 1.092783
C12 H38 1.090269
C12 H40 1.091537
C13 C15 1.337319
C13 H41 1.086800
C14 H43 1.094526
C14 H42 1.094410
C14 H44 1.090307
C15 H45 1.086578
C15 C16 1.461021
C16 C18 1.351189
C16 C17 1.495049
C17 H48 1.082188
C17 H47 1.091251
C17 H46 1.091422
C18 C19 1.464929
C18 H49 1.083811
C20 C21 1.515979
C20 H50 1.092192
C20 C22 1.513482
C21 H52 1.089759
C21 H53 1.091150
C21 H51 1.090217
C22 H55 1.090292
C22 H56 1.091146
C22 H54 1.089762

Solvation input

CPCM Dielectric -0.02866597Eh

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 -970.27567742 Eh
Nuclear Repulsion 1767.57516084 Eh
Electronic Energy -2737.85083826 Eh
One Electron Energy -4827.62404173 Eh
Two Electron Energy 2089.77320347 Eh
Potential Energy -1935.88960681 Eh
Kinetic Energy 965.61392939 Eh
Virial Ratio 2.00482776
Dispersion correction -0.023640860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.38690 19.12824 -0.25867
y 9.13069 -9.51549 -0.38480
z 5.75491 -4.62855 1.12636
μ [Debye] 3.09607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27567742 Eh
Final Single Point Energy -970.29931828
CPCM Dielectric -0.02866597 Eh
Nuclear Repulsion 1767.57516084 Eh
Dispersion correction -0.023640860 Eh

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