GENERAL INFO

Title: Methoprene_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349542
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 1.407761
O1 C7 1.430790
O2 C19 1.333917
O2 C20 1.444300
O3 C19 1.215928
C4 H23 1.090317
C4 H24 1.093607
C4 C5 1.525363
C4 C6 1.526758
C5 C7 1.532056
C5 H25 1.095937
C5 H26 1.093612
C6 H28 1.096483
C6 H27 1.095019
C6 C8 1.534176
C7 C10 1.527800
C7 C11 1.527005
C8 C12 1.524204
C8 H29 1.096700
C8 C9 1.540018
C9 H30 1.095837
C9 C13 1.488514
C9 H31 1.094347
C10 H34 1.090976
C10 H32 1.091919
C10 H33 1.090624
C11 H35 1.091035
C11 H37 1.091121
C11 H36 1.090901
C12 H38 1.091091
C12 H39 1.092733
C12 H40 1.091649
C13 H41 1.086255
C13 C15 1.338084
C14 H44 1.090455
C14 H43 1.094466
C14 H42 1.094978
C15 C16 1.459853
C15 H45 1.086458
C16 C18 1.352227
C16 C17 1.495792
C17 H46 1.092660
C17 H48 1.090573
C17 H47 1.082321
C18 H49 1.084158
C18 C19 1.463886
C20 C21 1.516819
C20 H50 1.091969
C20 C22 1.512821
C21 H53 1.091315
C21 H52 1.090179
C21 H51 1.090217
C22 H55 1.091179
C22 H54 1.090416
C22 H56 1.089659

Solvation input

CPCM Dielectric -0.02800125Eh

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 -970.27316250 Eh
Nuclear Repulsion 1929.52308770 Eh
Electronic Energy -2899.79625020 Eh
One Electron Energy -5152.74276651 Eh
Two Electron Energy 2252.94651631 Eh
Potential Energy -1935.88007560 Eh
Kinetic Energy 965.60691310 Eh
Virial Ratio 2.00483245
Dispersion correction -0.028315770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.32208 14.24350 -1.07859
y 8.90368 -8.59169 0.31200
z 4.18314 -3.64664 0.53650
μ [Debye] 3.16300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2731625 Eh
Final Single Point Energy -970.30147827
CPCM Dielectric -0.02800125 Eh
Nuclear Repulsion 1929.5230877 Eh
Dispersion correction -0.028315770 Eh

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