GENERAL INFO

Title: Methoprene_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349384
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 1.428480
O1 C14 1.408196
O2 C20 1.445112
O2 C19 1.334248
O3 C19 1.214932
C4 C5 1.533913
C4 H24 1.093659
C4 C6 1.528234
C4 H23 1.092071
C5 C7 1.535754
C5 H25 1.096006
C5 H26 1.092714
C6 H27 1.095061
C6 H28 1.093417
C6 C8 1.534448
C7 C10 1.527965
C7 C11 1.528153
C8 C9 1.538922
C8 H29 1.096889
C8 C12 1.524953
C9 C13 1.488138
C9 H30 1.095776
C9 H31 1.094244
C10 H34 1.091147
C10 H32 1.091904
C10 H33 1.090622
C11 H37 1.090711
C11 H36 1.090899
C11 H35 1.091264
C12 H39 1.092688
C12 H38 1.091069
C12 H40 1.091549
C13 H41 1.086269
C13 C15 1.337598
C14 H42 1.094344
C14 H44 1.094587
C14 H43 1.090281
C15 H45 1.086505
C15 C16 1.459832
C16 C17 1.495151
C16 C18 1.351434
C17 H47 1.091813
C17 H46 1.091487
C17 H48 1.082281
C18 C19 1.463564
C18 H49 1.083764
C20 H50 1.092188
C20 C21 1.513292
C20 C22 1.516221
C21 H51 1.090323
C21 H52 1.091153
C21 H53 1.089755
C22 H56 1.091144
C22 H55 1.089534
C22 H54 1.090355

Solvation input

CPCM Dielectric -0.02813719Eh

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 -970.27032502 Eh
Nuclear Repulsion 1958.60958894 Eh
Electronic Energy -2928.87991396 Eh
One Electron Energy -5210.61598705 Eh
Two Electron Energy 2281.73607309 Eh
Potential Energy -1935.88051860 Eh
Kinetic Energy 965.61019358 Eh
Virial Ratio 2.00482610
Dispersion correction -0.030156793 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.00990 11.47723 -0.53268
y 6.76966 -6.26487 0.50479
z 3.20173 -2.73763 0.46410
μ [Debye] 2.20705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27032502 Eh
Final Single Point Energy -970.30048181
CPCM Dielectric -0.02813719 Eh
Nuclear Repulsion 1958.60958894 Eh
Dispersion correction -0.030156793 Eh

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