GENERAL INFO

Title: Methoprene_CONF630_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349404
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 1.409063
O1 C7 1.433906
O2 C19 1.333292
O2 C20 1.445971
O3 C19 1.215137
C4 H24 1.092364
C4 H23 1.094216
C4 C6 1.525053
C4 C5 1.524556
C5 H25 1.095818
C5 C7 1.534704
C5 H26 1.095601
C6 H28 1.095407
C6 C8 1.529210
C6 H27 1.096360
C7 C10 1.526616
C7 C11 1.526211
C8 C12 1.523997
C8 H29 1.097254
C8 C9 1.535624
C9 C13 1.489690
C9 H31 1.096206
C9 H30 1.094418
C10 H32 1.091307
C10 H33 1.091869
C10 H34 1.089952
C11 H36 1.089954
C11 H35 1.092134
C11 H37 1.091201
C12 H38 1.091584
C12 H39 1.090523
C12 H40 1.093389
C13 C15 1.337206
C13 H41 1.086778
C14 H44 1.094506
C14 H43 1.090681
C14 H42 1.094525
C15 H45 1.086473
C15 C16 1.461209
C16 C18 1.351602
C16 C17 1.495325
C17 H46 1.082320
C17 H48 1.091461
C17 H47 1.091443
C18 H49 1.084086
C18 C19 1.464782
C20 C22 1.515834
C20 H50 1.092147
C20 C21 1.513523
C21 H53 1.091365
C21 H52 1.090341
C21 H51 1.089902
C22 H55 1.091182
C22 H54 1.089735
C22 H56 1.090402

Solvation input

CPCM Dielectric -0.02929175Eh

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 -970.27500087 Eh
Nuclear Repulsion 1703.17211704 Eh
Electronic Energy -2673.44711791 Eh
One Electron Energy -4698.82916516 Eh
Two Electron Energy 2025.38204726 Eh
Potential Energy -1935.87126308 Eh
Kinetic Energy 965.59626221 Eh
Virial Ratio 2.00484544
Dispersion correction -0.023075305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.46782 24.52494 -0.94288
y 8.93919 -8.61292 0.32627
z 5.44403 -5.28861 0.15542
μ [Debye] 2.56661

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27500087 Eh
Final Single Point Energy -970.29807617
CPCM Dielectric -0.02929175 Eh
Nuclear Repulsion 1703.17211704 Eh
Dispersion correction -0.023075305 Eh

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