GENERAL INFO

Title: Methoprene_CONF171_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349533
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 C7 1.429830
O1 C14 1.408544
O2 C20 1.444776
O2 C19 1.333718
O3 C19 1.214804
C4 H24 1.092858
C4 H23 1.094375
C4 C5 1.524580
C4 C6 1.524276
C5 H25 1.095353
C5 H26 1.094354
C5 C7 1.535185
C6 H27 1.096805
C6 C8 1.528666
C6 H28 1.095188
C7 C11 1.524204
C7 C10 1.527880
C8 H29 1.097394
C8 C12 1.523589
C8 C9 1.535841
C9 C13 1.490060
C9 H31 1.094346
C9 H30 1.096152
C10 H32 1.090543
C10 H34 1.091218
C10 H33 1.091824
C11 H35 1.091758
C11 H37 1.090097
C11 H36 1.090938
C12 H40 1.092791
C12 H39 1.090342
C12 H38 1.091492
C13 C15 1.337229
C13 H41 1.086687
C14 H42 1.094447
C14 H44 1.090286
C14 H43 1.094521
C15 C16 1.460783
C15 H45 1.086519
C16 C17 1.495242
C16 C18 1.351343
C17 H47 1.082099
C17 H46 1.091321
C17 H48 1.091393
C18 H49 1.083795
C18 C19 1.464260
C20 C21 1.515999
C20 H50 1.092033
C20 C22 1.513207
C21 H52 1.089734
C21 H51 1.090298
C21 H53 1.091161
C22 H55 1.090271
C22 H54 1.089757
C22 H56 1.091087

Solvation input

CPCM Dielectric -0.02854520Eh

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 -970.27573505 Eh
Nuclear Repulsion 1775.01772910 Eh
Electronic Energy -2745.29346415 Eh
One Electron Energy -4842.51548827 Eh
Two Electron Energy 2097.22202412 Eh
Potential Energy -1935.89124852 Eh
Kinetic Energy 965.61551347 Eh
Virial Ratio 2.00482617
Dispersion correction -0.023716470 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.87215 18.59545 -0.27670
y 9.62589 -9.96621 -0.34032
z 5.93129 -4.76583 1.16546
μ [Debye] 3.16521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27573505 Eh
Final Single Point Energy -970.29945152
CPCM Dielectric -0.0285452 Eh
Nuclear Repulsion 1775.0177291 Eh
Dispersion correction -0.023716470 Eh

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