GENERAL INFO

Title: Methoprene_CONF331_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349472
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 C7 1.430097
O1 C14 1.408733
O2 C19 1.333629
O2 C20 1.443687
O3 C19 1.215135
C4 H24 1.092864
C4 C6 1.527591
C4 H23 1.093187
C4 C5 1.526328
C5 H26 1.094323
C5 C7 1.534465
C5 H25 1.094428
C6 H27 1.095478
C6 C8 1.530917
C6 H28 1.095119
C7 C11 1.524096
C7 C10 1.527619
C8 C12 1.523978
C8 H29 1.096739
C8 C9 1.536471
C9 C13 1.489348
C9 H31 1.094470
C9 H30 1.095899
C10 H33 1.090428
C10 H32 1.091244
C10 H34 1.091409
C11 H37 1.091839
C11 H35 1.091029
C11 H36 1.090221
C12 H38 1.090863
C12 H39 1.092795
C12 H40 1.091476
C13 C15 1.337070
C13 H41 1.086664
C14 H44 1.094860
C14 H43 1.095005
C14 H42 1.090539
C15 C16 1.460410
C15 H45 1.086540
C16 C17 1.495465
C16 C18 1.351132
C17 H47 1.082293
C17 H48 1.091349
C17 H46 1.091461
C18 H49 1.084053
C18 C19 1.464458
C20 H50 1.092126
C20 C21 1.513201
C20 C22 1.516141
C21 H52 1.089520
C21 H53 1.090406
C21 H51 1.091190
C22 H54 1.091205
C22 H56 1.089739
C22 H55 1.090221

Solvation input

CPCM Dielectric -0.02886612Eh

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 -970.27444467 Eh
Nuclear Repulsion 1792.54734004 Eh
Electronic Energy -2762.82178472 Eh
One Electron Energy -4877.39766013 Eh
Two Electron Energy 2114.57587541 Eh
Potential Energy -1935.88923595 Eh
Kinetic Energy 965.61479127 Eh
Virial Ratio 2.00482558
Dispersion correction -0.025035745 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.61615 18.35455 -0.26160
y 5.69687 -6.37814 -0.68127
z 1.23812 -1.12314 0.11499
μ [Debye] 1.87780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27444467 Eh
Final Single Point Energy -970.29948042
CPCM Dielectric -0.02886612 Eh
Nuclear Repulsion 1792.54734004 Eh
Dispersion correction -0.025035745 Eh

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