GENERAL INFO

Title: Methoprene_CONF132_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349541
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 1.408367
O1 C7 1.430915
O2 C20 1.444887
O2 C19 1.334127
O3 C19 1.214962
C4 H23 1.090864
C4 H24 1.094009
C4 C5 1.526847
C4 C6 1.523217
C5 C7 1.531638
C5 H25 1.096171
C5 H26 1.093280
C6 H28 1.096668
C6 H27 1.095310
C6 C8 1.528561
C7 C10 1.527977
C7 C11 1.526693
C8 H29 1.095585
C8 C9 1.541958
C8 C12 1.524701
C9 H31 1.095428
C9 H30 1.092125
C9 C13 1.491810
C10 H33 1.090689
C10 H34 1.091437
C10 H32 1.090447
C11 H36 1.091056
C11 H35 1.091297
C11 H37 1.090828
C12 H39 1.092264
C12 H38 1.091475
C12 H40 1.091434
C13 H41 1.085905
C13 C15 1.337694
C14 H43 1.094451
C14 H44 1.090980
C14 H42 1.094445
C15 C16 1.459176
C15 H45 1.086590
C16 C17 1.494523
C16 C18 1.351538
C17 H48 1.082613
C17 H46 1.091780
C17 H47 1.091156
C18 H49 1.084056
C18 C19 1.463776
C20 C22 1.512978
C20 H50 1.092059
C20 C21 1.516204
C21 H52 1.091119
C21 H51 1.089716
C21 H53 1.090276
C22 H54 1.089564
C22 H55 1.090568
C22 H56 1.091095

Solvation input

CPCM Dielectric -0.02890565Eh

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 -970.27333620 Eh
Nuclear Repulsion 1915.95120532 Eh
Electronic Energy -2886.22454152 Eh
One Electron Energy -5125.34618870 Eh
Two Electron Energy 2239.12164718 Eh
Potential Energy -1935.89113795 Eh
Kinetic Energy 965.61780175 Eh
Virial Ratio 2.00482130
Dispersion correction -0.027366418 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.26105 13.06775 -1.19331
y 9.57278 -8.45373 1.11905
z -0.48939 -0.29656 -0.78595
μ [Debye] 4.61318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2733362 Eh
Final Single Point Energy -970.30070261
CPCM Dielectric -0.02890565 Eh
Nuclear Repulsion 1915.95120532 Eh
Dispersion correction -0.027366418 Eh

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