GENERAL INFO

Title: Methoprene_CONF222_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349509
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 1.408226
O1 C7 1.429109
O2 C20 1.444881
O2 C19 1.333992
O3 C19 1.214796
C4 H23 1.093084
C4 H24 1.093719
C4 C6 1.524061
C4 C5 1.525488
C5 H25 1.093920
C5 H26 1.096153
C5 C7 1.532237
C6 H27 1.095124
C6 H28 1.096517
C6 C8 1.529671
C7 C10 1.527548
C7 C11 1.528212
C8 H29 1.097232
C8 C12 1.523708
C8 C9 1.538000
C9 H31 1.094662
C9 H30 1.094420
C9 C13 1.489751
C10 H32 1.091035
C10 H34 1.090754
C10 H33 1.090818
C11 H37 1.091648
C11 H35 1.090481
C11 H36 1.090872
C12 H38 1.091038
C12 H39 1.092927
C12 H40 1.090926
C13 C15 1.337509
C13 H41 1.086433
C14 H43 1.094406
C14 H44 1.090347
C14 H42 1.094048
C15 H45 1.086565
C15 C16 1.460802
C16 C18 1.351604
C16 C17 1.495699
C17 H48 1.082344
C17 H46 1.091519
C17 H47 1.091249
C18 C19 1.464646
C18 H49 1.084122
C20 C22 1.513254
C20 H50 1.092075
C20 C21 1.515927
C21 H53 1.090307
C21 H51 1.089687
C21 H52 1.091180
C22 H56 1.091016
C22 H54 1.089599
C22 H55 1.090359

Solvation input

CPCM Dielectric -0.02809285Eh

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 -970.27513199 Eh
Nuclear Repulsion 1722.49164214 Eh
Electronic Energy -2692.76677413 Eh
One Electron Energy -4737.71576029 Eh
Two Electron Energy 2044.94898616 Eh
Potential Energy -1935.88631205 Eh
Kinetic Energy 965.61118006 Eh
Virial Ratio 2.00483005
Dispersion correction -0.023179474 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.01072 22.98151 -1.02921
y 10.23305 -9.31508 0.91797
z 4.66149 -3.60454 1.05695
μ [Debye] 4.41650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27513199 Eh
Final Single Point Energy -970.29831146
CPCM Dielectric -0.02809285 Eh
Nuclear Repulsion 1722.49164214 Eh
Dispersion correction -0.023179474 Eh

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