GENERAL INFO

Title: Methoprene_CONF429_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349447
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 1.409402
O1 C7 1.433453
O2 C20 1.445166
O2 C19 1.333534
O3 C19 1.215024
C4 H23 1.091430
C4 C5 1.525165
C4 H24 1.093725
C4 C6 1.523880
C5 H25 1.095005
C5 H26 1.095493
C5 C7 1.534504
C6 H28 1.096244
C6 H27 1.094821
C6 C8 1.528690
C7 C10 1.523763
C7 C11 1.529491
C8 H29 1.095666
C8 C9 1.542531
C8 C12 1.524956
C9 H31 1.095096
C9 H30 1.091842
C9 C13 1.491167
C10 H32 1.091636
C10 H34 1.089100
C10 H33 1.091940
C11 H36 1.091741
C11 H37 1.091676
C11 H35 1.089767
C12 H40 1.092029
C12 H39 1.091359
C12 H38 1.091366
C13 H41 1.085842
C13 C15 1.337840
C14 H42 1.094042
C14 H44 1.090427
C14 H43 1.094335
C15 C16 1.459916
C15 H45 1.086844
C16 C17 1.494704
C16 C18 1.351390
C17 H46 1.082029
C17 H47 1.091654
C17 H48 1.090836
C18 C19 1.464180
C18 H49 1.084158
C20 H50 1.092234
C20 C22 1.513507
C20 C21 1.516702
C21 H51 1.091049
C21 H53 1.089629
C21 H52 1.090227
C22 H55 1.091183
C22 H54 1.090236
C22 H56 1.089702

Solvation input

CPCM Dielectric -0.02894019Eh

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 -970.27298974 Eh
Nuclear Repulsion 1882.65145048 Eh
Electronic Energy -2852.92444022 Eh
One Electron Energy -5057.51294971 Eh
Two Electron Energy 2204.58850949 Eh
Potential Energy -1935.88972218 Eh
Kinetic Energy 965.61673244 Eh
Virial Ratio 2.00482206
Dispersion correction -0.026545954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.70833 12.02112 -0.68721
y 4.34852 -4.76998 -0.42146
z -0.73020 -0.01744 -0.74764
μ [Debye] 2.79466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27298974 Eh
Final Single Point Energy -970.29953569
CPCM Dielectric -0.02894019 Eh
Nuclear Repulsion 1882.65145048 Eh
Dispersion correction -0.026545954 Eh

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