GENERAL INFO

Title: Methoprene_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349382
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 1.430378
O1 C14 1.408404
O2 C19 1.334053
O2 C20 1.444957
O3 C19 1.215250
C4 H23 1.093796
C4 C5 1.523826
C4 C6 1.525617
C4 H24 1.092735
C5 C7 1.536165
C5 H25 1.095627
C5 H26 1.093890
C6 H27 1.095585
C6 H28 1.095823
C6 C8 1.530644
C7 C10 1.527690
C7 C11 1.523960
C8 C12 1.525738
C8 H29 1.096291
C8 C9 1.540856
C9 H31 1.094118
C9 C13 1.490083
C9 H30 1.096617
C10 H32 1.091106
C10 H34 1.091290
C10 H33 1.091956
C11 H36 1.091810
C11 H37 1.090891
C11 H35 1.090178
C12 H39 1.092754
C12 H38 1.091377
C12 H40 1.091244
C13 H41 1.086307
C13 C15 1.337537
C14 H42 1.090317
C14 H43 1.094365
C14 H44 1.094478
C15 H45 1.086366
C15 C16 1.460151
C16 C17 1.495324
C16 C18 1.352098
C17 H47 1.081925
C17 H48 1.090989
C17 H46 1.092567
C18 C19 1.464206
C18 H49 1.083895
C20 C21 1.516344
C20 H50 1.092156
C20 C22 1.513503
C21 H53 1.090250
C21 H52 1.091112
C21 H51 1.089675
C22 H56 1.089792
C22 H55 1.091108
C22 H54 1.090277

Solvation input

CPCM Dielectric -0.02924422Eh

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 -970.27246221 Eh
Nuclear Repulsion 1902.76569804 Eh
Electronic Energy -2873.03816025 Eh
One Electron Energy -5098.05456817 Eh
Two Electron Energy 2225.01640792 Eh
Potential Energy -1935.87760292 Eh
Kinetic Energy 965.60514071 Eh
Virial Ratio 2.00483357
Dispersion correction -0.028452825 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.31810 15.04996 -1.26813
y 5.17977 -5.77001 -0.59024
z 2.02156 -1.94619 0.07537
μ [Debye] 3.56054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27246221 Eh
Final Single Point Energy -970.30091504
CPCM Dielectric -0.02924422 Eh
Nuclear Repulsion 1902.76569804 Eh
Dispersion correction -0.028452825 Eh

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