GENERAL INFO

Title: Methoprene_CONF98_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349381
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 1.429864
O1 C14 1.408104
O2 C19 1.334006
O2 C20 1.445024
O3 C19 1.215187
C4 H23 1.093057
C4 C5 1.524325
C4 C6 1.525419
C4 H24 1.092488
C5 C7 1.532815
C5 H26 1.093291
C5 H25 1.096417
C6 H27 1.095556
C6 H28 1.095767
C6 C8 1.530702
C7 C10 1.528243
C7 C11 1.527094
C8 C12 1.525684
C8 H29 1.096247
C8 C9 1.541050
C9 H31 1.094162
C9 C13 1.490568
C9 H30 1.096630
C10 H33 1.091249
C10 H32 1.091196
C10 H34 1.091954
C11 H37 1.091478
C11 H35 1.091130
C11 H36 1.090475
C12 H39 1.092718
C12 H38 1.091426
C12 H40 1.091247
C13 H41 1.086279
C13 C15 1.337497
C14 H43 1.090341
C14 H44 1.094283
C14 H42 1.094322
C15 H45 1.086377
C15 C16 1.460208
C16 C17 1.495607
C16 C18 1.352149
C17 H48 1.081807
C17 H46 1.090845
C17 H47 1.092749
C18 C19 1.464632
C18 H49 1.083895
C20 H50 1.092198
C20 C21 1.516429
C20 C22 1.513293
C21 H53 1.091127
C21 H52 1.089621
C21 H51 1.090245
C22 H54 1.091117
C22 H56 1.090257
C22 H55 1.089694

Solvation input

CPCM Dielectric -0.02823975Eh

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 -970.27188705 Eh
Nuclear Repulsion 1903.52527148 Eh
Electronic Energy -2873.79715854 Eh
One Electron Energy -5099.61479707 Eh
Two Electron Energy 2225.81763853 Eh
Potential Energy -1935.87988696 Eh
Kinetic Energy 965.60799990 Eh
Virial Ratio 2.00483000
Dispersion correction -0.028205288 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.51295 12.34859 -0.16436
y 6.05198 -6.34581 -0.29383
z 3.15038 -2.71032 0.44006
μ [Debye] 1.40837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27188705 Eh
Final Single Point Energy -970.30009234
CPCM Dielectric -0.02823975 Eh
Nuclear Repulsion 1903.52527148 Eh
Dispersion correction -0.028205288 Eh

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