GENERAL INFO

Title: Methoprene_CONF365_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349463
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 1.408026
O1 C7 1.429609
O2 C19 1.333845
O2 C20 1.443932
O3 C19 1.215025
C4 H24 1.092778
C4 H23 1.093079
C4 C6 1.528871
C4 C5 1.526214
C5 H26 1.094078
C5 H25 1.095272
C5 C7 1.531681
C6 H27 1.095273
C6 C8 1.531161
C6 H28 1.095155
C7 C11 1.527200
C7 C10 1.527850
C8 C12 1.523785
C8 H29 1.096361
C8 C9 1.536232
C9 H31 1.094330
C9 C13 1.489660
C9 H30 1.095951
C10 H33 1.090598
C10 H32 1.091961
C10 H34 1.091217
C11 H36 1.090899
C11 H35 1.091027
C11 H37 1.091238
C12 H38 1.090826
C12 H40 1.091387
C12 H39 1.092686
C13 C15 1.337185
C13 H41 1.086561
C14 H44 1.094182
C14 H43 1.094338
C14 H42 1.090324
C15 C16 1.460680
C15 H45 1.086486
C16 C17 1.495236
C16 C18 1.351269
C17 H47 1.082013
C17 H48 1.091267
C17 H46 1.091296
C18 H49 1.083789
C18 C19 1.464389
C20 H50 1.092203
C20 C21 1.513516
C20 C22 1.516165
C21 H52 1.089698
C21 H53 1.090284
C21 H51 1.091099
C22 H54 1.091104
C22 H55 1.090229
C22 H56 1.089659

Solvation input

CPCM Dielectric -0.02776036Eh

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 -970.27366848 Eh
Nuclear Repulsion 1782.33737934 Eh
Electronic Energy -2752.61104782 Eh
One Electron Energy -4857.51648763 Eh
Two Electron Energy 2104.90543981 Eh
Potential Energy -1935.88888371 Eh
Kinetic Energy 965.61521523 Eh
Virial Ratio 2.00482434
Dispersion correction -0.024068636 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.67980 18.99895 -0.68084
y 8.59181 -8.38907 0.20274
z 2.96130 -2.28658 0.67472
μ [Debye] 2.49031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27366848 Eh
Final Single Point Energy -970.29773712
CPCM Dielectric -0.02776036 Eh
Nuclear Repulsion 1782.33737934 Eh
Dispersion correction -0.024068636 Eh

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