GENERAL INFO

Title: Methoprene_CONF300_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349482
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 1.407934
O1 C7 1.429267
O2 C20 1.444394
O2 C19 1.333843
O3 C19 1.214783
C4 C5 1.525610
C4 H23 1.093694
C4 H24 1.093080
C4 C6 1.524395
C5 C7 1.532453
C5 H26 1.093833
C5 H25 1.095992
C6 H27 1.096767
C6 C8 1.528808
C6 H28 1.094391
C7 C11 1.527300
C7 C10 1.527874
C8 H29 1.097265
C8 C9 1.539629
C8 C12 1.523246
C9 H31 1.094169
C9 H30 1.095035
C9 C13 1.489552
C10 H33 1.091147
C10 H32 1.090613
C10 H34 1.091924
C11 H37 1.091183
C11 H36 1.090983
C11 H35 1.091003
C12 H38 1.090558
C12 H39 1.092728
C12 H40 1.091350
C13 H41 1.086338
C13 C15 1.337238
C14 H42 1.090348
C14 H44 1.094300
C14 H43 1.094446
C15 H45 1.086493
C15 C16 1.460490
C16 C17 1.495190
C16 C18 1.351308
C17 H48 1.082154
C17 H46 1.091063
C17 H47 1.091484
C18 H49 1.083876
C18 C19 1.464262
C20 H50 1.092287
C20 C21 1.513388
C20 C22 1.515924
C21 H51 1.091162
C21 H52 1.089719
C21 H53 1.090274
C22 H56 1.090283
C22 H54 1.089613
C22 H55 1.091109

Solvation input

CPCM Dielectric -0.02801810Eh

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 -970.27462330 Eh
Nuclear Repulsion 1779.95370537 Eh
Electronic Energy -2750.22832867 Eh
One Electron Energy -4852.94222965 Eh
Two Electron Energy 2102.71390098 Eh
Potential Energy -1935.89173857 Eh
Kinetic Energy 965.61711527 Eh
Virial Ratio 2.00482335
Dispersion correction -0.023448987 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.86844 19.49254 -1.37590
y 10.89402 -10.45198 0.44204
z 5.50759 -4.39869 1.10890
μ [Debye] 4.63009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2746233 Eh
Final Single Point Energy -970.29807229
CPCM Dielectric -0.0280181 Eh
Nuclear Repulsion 1779.95370537 Eh
Dispersion correction -0.023448987 Eh

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