GENERAL INFO

Title: Methoprene_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349450
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 1.408518
O1 C7 1.431289
O2 C20 1.444485
O2 C19 1.333869
O3 C19 1.214971
C4 H24 1.094311
C4 C5 1.525756
C4 H23 1.086848
C4 C6 1.525297
C5 C7 1.533907
C5 H25 1.096140
C5 H26 1.093663
C6 H27 1.095828
C6 H28 1.096547
C6 C8 1.533518
C7 C10 1.527136
C7 C11 1.527377
C8 C9 1.541780
C8 H29 1.097014
C8 C12 1.525246
C9 H31 1.094291
C9 H30 1.096208
C9 C13 1.489819
C10 H32 1.091584
C10 H34 1.091065
C10 H33 1.090588
C11 H36 1.090828
C11 H35 1.091573
C11 H37 1.091214
C12 H38 1.091230
C12 H39 1.092824
C12 H40 1.091350
C13 H41 1.086434
C13 C15 1.337236
C14 H44 1.089949
C14 H42 1.094616
C14 H43 1.094912
C15 H45 1.086602
C15 C16 1.458813
C16 C17 1.495772
C16 C18 1.351863
C17 H46 1.092369
C17 H48 1.090473
C17 H47 1.082292
C18 C19 1.463717
C18 H49 1.084065
C20 C22 1.515312
C20 H50 1.091807
C20 C21 1.513049
C21 H53 1.089669
C21 H52 1.091128
C21 H51 1.091209
C22 H56 1.090238
C22 H54 1.089865
C22 H55 1.091173

Solvation input

CPCM Dielectric -0.02793683Eh

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 -970.27215564 Eh
Nuclear Repulsion 1937.77487833 Eh
Electronic Energy -2908.04703398 Eh
One Electron Energy -5168.76104016 Eh
Two Electron Energy 2260.71400619 Eh
Potential Energy -1935.88680031 Eh
Kinetic Energy 965.61464467 Eh
Virial Ratio 2.00482336
Dispersion correction -0.028793689 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.66240 12.75351 -0.90889
y 8.21688 -7.71083 0.50605
z 2.12349 -1.93397 0.18951
μ [Debye] 2.68767

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27215564 Eh
Final Single Point Energy -970.30094933
CPCM Dielectric -0.02793683 Eh
Nuclear Repulsion 1937.77487833 Eh
Dispersion correction -0.028793689 Eh

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