GENERAL INFO

Title: Methoprene_CONF535_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349421
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 1.408277
O1 C7 1.429312
O2 C20 1.443965
O2 C19 1.333587
O3 C19 1.214969
C4 H23 1.093369
C4 C6 1.525986
C4 C5 1.523778
C4 H24 1.093170
C5 H26 1.094176
C5 H25 1.095738
C5 C7 1.535914
C6 H27 1.095325
C6 H28 1.095702
C6 C8 1.529530
C7 C11 1.524000
C7 C10 1.527833
C8 C9 1.538918
C8 C12 1.524576
C8 H29 1.094939
C9 H30 1.092805
C9 H31 1.095659
C9 C13 1.490972
C10 H33 1.091798
C10 H34 1.091220
C10 H32 1.090634
C11 H36 1.091081
C11 H35 1.091804
C11 H37 1.090337
C12 H39 1.092039
C12 H40 1.091508
C12 H38 1.091424
C13 H41 1.085700
C13 C15 1.337364
C14 H42 1.090502
C14 H43 1.094579
C14 H44 1.094608
C15 C16 1.459940
C15 H45 1.086681
C16 C18 1.351114
C16 C17 1.494977
C17 H47 1.082652
C17 H48 1.091740
C17 H46 1.091333
C18 H49 1.083949
C18 C19 1.464149
C20 H50 1.092218
C20 C22 1.513124
C20 C21 1.515914
C21 H52 1.089838
C21 H51 1.090259
C21 H53 1.091184
C22 H55 1.089533
C22 H56 1.090494
C22 H54 1.091024

Solvation input

CPCM Dielectric -0.02938028Eh

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 -970.27382328 Eh
Nuclear Repulsion 1827.20706533 Eh
Electronic Energy -2797.48088862 Eh
One Electron Energy -4946.91875608 Eh
Two Electron Energy 2149.43786746 Eh
Potential Energy -1935.89060589 Eh
Kinetic Energy 965.61678260 Eh
Virial Ratio 2.00482287
Dispersion correction -0.025591337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.04675 17.38702 -1.65973
y 8.07171 -7.70380 0.36791
z -0.51513 -0.16546 -0.68059
μ [Debye] 4.65453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27382328 Eh
Final Single Point Energy -970.29941462
CPCM Dielectric -0.02938028 Eh
Nuclear Repulsion 1827.20706533 Eh
Dispersion correction -0.025591337 Eh

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