GENERAL INFO

Title: Methoprene_CONF263_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349496
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 1.408057
O1 C7 1.429168
O2 C19 1.333758
O2 C20 1.444223
O3 C19 1.214739
C4 H24 1.092590
C4 H23 1.093807
C4 C6 1.525211
C4 C5 1.524655
C5 H25 1.096102
C5 H26 1.094055
C5 C7 1.533122
C6 H28 1.095401
C6 H27 1.096454
C6 C8 1.528739
C7 C11 1.527418
C7 C10 1.528104
C8 H29 1.097332
C8 C12 1.524259
C8 C9 1.536385
C9 C13 1.490367
C9 H31 1.096078
C9 H30 1.094363
C10 H33 1.091017
C10 H32 1.090532
C10 H34 1.091805
C11 H37 1.090693
C11 H35 1.090962
C11 H36 1.090615
C12 H39 1.091170
C12 H40 1.090128
C12 H38 1.093185
C13 C15 1.337386
C13 H41 1.086920
C14 H42 1.090505
C14 H44 1.094369
C14 H43 1.094580
C15 C16 1.460885
C15 H45 1.086552
C16 C18 1.351158
C16 C17 1.495375
C17 H47 1.082571
C17 H46 1.091460
C17 H48 1.091379
C18 H49 1.084170
C18 C19 1.464770
C20 C22 1.515808
C20 H50 1.092233
C20 C21 1.513148
C21 H53 1.090435
C21 H51 1.091038
C21 H52 1.089510
C22 H54 1.091193
C22 H56 1.089665
C22 H55 1.090226

Solvation input

CPCM Dielectric -0.02806677Eh

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 -970.27531384 Eh
Nuclear Repulsion 1709.22516017 Eh
Electronic Energy -2679.50047401 Eh
One Electron Energy -4711.24554368 Eh
Two Electron Energy 2031.74506967 Eh
Potential Energy -1935.88451364 Eh
Kinetic Energy 965.60919980 Eh
Virial Ratio 2.00483230
Dispersion correction -0.023038442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.36295 25.32566 -1.03729
y 10.89754 -9.66480 1.23274
z 7.76310 -6.92121 0.84188
μ [Debye] 4.62048

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27531384 Eh
Final Single Point Energy -970.29835228
CPCM Dielectric -0.02806677 Eh
Nuclear Repulsion 1709.22516017 Eh
Dispersion correction -0.023038442 Eh

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