GENERAL INFO

Title: Methoprene_CONF333_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349471
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 1.430446
O1 C14 1.408769
O2 C20 1.444659
O2 C19 1.334416
O3 C19 1.215095
C4 C5 1.523761
C4 C6 1.523539
C4 H24 1.094378
C4 H23 1.092400
C5 H26 1.094303
C5 H25 1.095394
C5 C7 1.535375
C6 H27 1.095298
C6 H28 1.096506
C6 C8 1.528849
C7 C11 1.523986
C7 C10 1.527821
C8 H29 1.095815
C8 C9 1.542042
C8 C12 1.524801
C9 H30 1.091854
C9 H31 1.095043
C9 C13 1.491711
C10 H32 1.091351
C10 H33 1.090788
C10 H34 1.091951
C11 H36 1.090300
C11 H37 1.091739
C11 H35 1.090986
C12 H39 1.092075
C12 H38 1.091406
C12 H40 1.091453
C13 C15 1.336314
C13 H41 1.086650
C14 H43 1.094738
C14 H44 1.090630
C14 H42 1.094916
C15 H45 1.087456
C15 C16 1.468486
C16 C17 1.495693
C16 C18 1.348868
C17 H47 1.082119
C17 H46 1.093500
C17 H48 1.091623
C18 H49 1.083274
C18 C19 1.463695
C20 C22 1.513158
C20 H50 1.092100
C20 C21 1.515972
C21 H51 1.089747
C21 H53 1.090303
C21 H52 1.091112
C22 H55 1.090292
C22 H54 1.089807
C22 H56 1.091162

Solvation input

CPCM Dielectric -0.02818387Eh

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 -970.27161458 Eh
Nuclear Repulsion 1885.60823104 Eh
Electronic Energy -2855.87984562 Eh
One Electron Energy -5063.74443213 Eh
Two Electron Energy 2207.86458650 Eh
Potential Energy -1935.87485356 Eh
Kinetic Energy 965.60323898 Eh
Virial Ratio 2.00483467
Dispersion correction -0.027024557 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.68360 12.92120 -0.76240
y 5.90855 -6.31171 -0.40316
z 9.59859 -8.17430 1.42429
μ [Debye] 4.23221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27161458 Eh
Final Single Point Energy -970.29863914
CPCM Dielectric -0.02818387 Eh
Nuclear Repulsion 1885.60823104 Eh
Dispersion correction -0.027024557 Eh

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