GENERAL INFO

Title: Methoprene_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349402
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 1.408840
O1 C7 1.432377
O2 C20 1.443563
O2 C19 1.334375
O3 C19 1.215969
C4 C6 1.527567
C4 H23 1.090705
C4 H24 1.094034
C4 C5 1.525576
C5 C7 1.536278
C5 H25 1.095389
C5 H26 1.094249
C6 H27 1.095274
C6 H28 1.096663
C6 C8 1.535913
C7 C11 1.523664
C7 C10 1.528512
C8 C9 1.541382
C8 H29 1.096557
C8 C12 1.525009
C9 C13 1.486838
C9 H31 1.094127
C9 H30 1.095291
C10 H33 1.091193
C10 H34 1.090566
C10 H32 1.091701
C11 H36 1.092067
C11 H37 1.091022
C11 H35 1.090333
C12 H38 1.091010
C12 H40 1.091450
C12 H39 1.092689
C13 C15 1.335995
C13 H41 1.087169
C14 H43 1.094388
C14 H44 1.090005
C14 H42 1.095115
C15 H45 1.087029
C15 C16 1.467165
C16 C17 1.496195
C16 C18 1.348486
C17 H46 1.083671
C17 H47 1.093603
C17 H48 1.090671
C18 H49 1.082747
C18 C19 1.460599
C20 C21 1.513209
C20 C22 1.516493
C20 H50 1.091924
C21 H53 1.091237
C21 H51 1.089685
C21 H52 1.090288
C22 H55 1.090200
C22 H56 1.089976
C22 H54 1.091416

Solvation input

CPCM Dielectric -0.03026220Eh

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 -970.26976275 Eh
Nuclear Repulsion 2002.94741968 Eh
Electronic Energy -2973.21718243 Eh
One Electron Energy -5299.53296128 Eh
Two Electron Energy 2326.31577884 Eh
Potential Energy -1935.87164047 Eh
Kinetic Energy 965.60187772 Eh
Virial Ratio 2.00483417
Dispersion correction -0.031413439 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.73761 13.83769 -1.89992
y 9.40739 -9.27260 0.13480
z -2.16018 1.66333 -0.49685
μ [Debye] 5.00336

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.26976275 Eh
Final Single Point Energy -970.30117619
CPCM Dielectric -0.0302622 Eh
Nuclear Repulsion 2002.94741968 Eh
Dispersion correction -0.031413439 Eh

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