GENERAL INFO

Title: Methoprene_CONF434_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349446
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 1.433169
O1 C14 1.409248
O2 C20 1.444857
O2 C19 1.333720
O3 C19 1.214997
C4 H23 1.091189
C4 H24 1.093788
C4 C5 1.525795
C4 C6 1.523652
C5 H25 1.095156
C5 H26 1.095489
C5 C7 1.534929
C6 H28 1.096382
C6 H27 1.094976
C6 C8 1.528997
C7 C11 1.529804
C7 C10 1.523340
C8 H29 1.095622
C8 C9 1.542835
C8 C12 1.524710
C9 H31 1.095116
C9 H30 1.091946
C9 C13 1.491529
C10 H33 1.092153
C10 H32 1.091714
C10 H34 1.089174
C11 H35 1.091937
C11 H36 1.091876
C11 H37 1.090018
C12 H39 1.092193
C12 H38 1.091423
C12 H40 1.091460
C13 H41 1.085867
C13 C15 1.337997
C14 H43 1.090490
C14 H44 1.094223
C14 H42 1.094278
C15 H45 1.086890
C15 C16 1.459720
C16 C18 1.351561
C16 C17 1.494785
C17 H46 1.082246
C17 H47 1.091816
C17 H48 1.090975
C18 H49 1.084275
C18 C19 1.463989
C20 C21 1.513280
C20 C22 1.516055
C20 H50 1.092146
C21 H52 1.090268
C21 H51 1.089768
C21 H53 1.091181
C22 H54 1.091186
C22 H56 1.089673
C22 H55 1.090242

Solvation input

CPCM Dielectric -0.02894021Eh

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 -970.27289250 Eh
Nuclear Repulsion 1891.90737516 Eh
Electronic Energy -2862.18026765 Eh
One Electron Energy -5076.01404682 Eh
Two Electron Energy 2213.83377917 Eh
Potential Energy -1935.88588695 Eh
Kinetic Energy 965.61299445 Eh
Virial Ratio 2.00482584
Dispersion correction -0.026817376 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.14481 12.39406 -0.75075
y 5.70314 -6.07864 -0.37550
z 1.52705 -2.21176 -0.68471
μ [Debye] 2.75343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2728925 Eh
Final Single Point Energy -970.29970988
CPCM Dielectric -0.02894021 Eh
Nuclear Repulsion 1891.90737516 Eh
Dispersion correction -0.026817376 Eh

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