GENERAL INFO

Title: Methoprene_CONF450_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349441
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 1.409121
O1 C7 1.429795
O2 C20 1.444741
O2 C19 1.333668
O3 C19 1.214801
C4 H23 1.094346
C4 C6 1.523956
C4 C5 1.523986
C4 H24 1.093230
C5 H25 1.094621
C5 H26 1.095480
C5 C7 1.535275
C6 C8 1.528421
C6 H27 1.095886
C6 H28 1.095985
C7 C11 1.528261
C7 C10 1.523867
C8 C9 1.540185
C8 H29 1.095896
C8 C12 1.524667
C9 H30 1.092987
C9 C13 1.491137
C9 H31 1.095143
C10 H34 1.090204
C10 H32 1.091790
C10 H33 1.090984
C11 H36 1.091748
C11 H37 1.091251
C11 H35 1.090627
C12 H38 1.092371
C12 H40 1.090391
C12 H39 1.091816
C13 C15 1.337611
C13 H41 1.085772
C14 H43 1.090386
C14 H44 1.094513
C14 H42 1.094374
C15 C16 1.460585
C15 H45 1.086603
C16 C17 1.495545
C16 C18 1.351444
C17 H47 1.082609
C17 H48 1.091676
C17 H46 1.091305
C18 C19 1.464209
C18 H49 1.084000
C20 H50 1.092211
C20 C22 1.513164
C20 C21 1.516094
C21 H53 1.089658
C21 H51 1.091142
C21 H52 1.090348
C22 H56 1.089665
C22 H54 1.090343
C22 H55 1.091064

Solvation input

CPCM Dielectric -0.02866501Eh

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 -970.27469246 Eh
Nuclear Repulsion 1779.35088536 Eh
Electronic Energy -2749.62557781 Eh
One Electron Energy -4851.22372010 Eh
Two Electron Energy 2101.59814229 Eh
Potential Energy -1935.88722724 Eh
Kinetic Energy 965.61253478 Eh
Virial Ratio 2.00482819
Dispersion correction -0.024107586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.35662 16.24317 -0.11345
y 10.23699 -10.04646 0.19053
z -1.51075 0.60155 -0.90920
μ [Debye] 2.37874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27469246 Eh
Final Single Point Energy -970.29880004
CPCM Dielectric -0.02866501 Eh
Nuclear Repulsion 1779.35088536 Eh
Dispersion correction -0.024107586 Eh

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