GENERAL INFO

Title: Methoprene_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349530
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 1.407927
O1 C7 1.430839
O2 C19 1.334063
O2 C20 1.445022
O3 C19 1.215768
C4 H23 1.090488
C4 H24 1.093882
C4 C5 1.525607
C4 C6 1.526188
C5 C7 1.532024
C5 H25 1.095868
C5 H26 1.093586
C6 H28 1.096286
C6 H27 1.094901
C6 C8 1.534072
C7 C10 1.527503
C7 C11 1.527079
C8 H29 1.096718
C8 C9 1.539965
C8 C12 1.524238
C9 H30 1.096026
C9 C13 1.488747
C9 H31 1.094269
C10 H33 1.091129
C10 H34 1.092036
C10 H32 1.090611
C11 H37 1.091186
C11 H36 1.091174
C11 H35 1.090892
C12 H38 1.090973
C12 H39 1.092611
C12 H40 1.091528
C13 H41 1.086073
C13 C15 1.338193
C14 H44 1.094615
C14 H43 1.090132
C14 H42 1.093995
C15 C16 1.460190
C15 H45 1.086369
C16 C18 1.352386
C16 C17 1.495461
C17 H46 1.090594
C17 H48 1.082060
C17 H47 1.092408
C18 H49 1.083905
C18 C19 1.463762
C20 C21 1.516610
C20 H50 1.091981
C20 C22 1.512728
C21 H53 1.090280
C21 H52 1.091061
C21 H51 1.089729
C22 H56 1.089771
C22 H55 1.091041
C22 H54 1.090258

Solvation input

CPCM Dielectric -0.02797808Eh

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 -970.27334349 Eh
Nuclear Repulsion 1922.58346817 Eh
Electronic Energy -2892.85681166 Eh
One Electron Energy -5138.85247257 Eh
Two Electron Energy 2245.99566091 Eh
Potential Energy -1935.88316732 Eh
Kinetic Energy 965.60982383 Eh
Virial Ratio 2.00482961
Dispersion correction -0.028095230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.41509 14.37694 -1.03814
y 8.46121 -8.24336 0.21785
z 3.77476 -3.32150 0.45326
μ [Debye] 2.93205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27334349 Eh
Final Single Point Energy -970.30143872
CPCM Dielectric -0.02797808 Eh
Nuclear Repulsion 1922.58346817 Eh
Dispersion correction -0.028095230 Eh

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