GENERAL INFO

Title: Methoprene_CONF618_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349407
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 1.409369
O1 C7 1.433368
O2 C20 1.444098
O2 C19 1.333632
O3 C19 1.215500
C4 H24 1.094580
C4 C6 1.524009
C4 H23 1.092494
C4 C5 1.525276
C5 C7 1.535610
C5 H25 1.096032
C5 H26 1.094846
C6 H28 1.096671
C6 H27 1.095210
C6 C8 1.528700
C7 C10 1.527387
C7 C11 1.523869
C8 H29 1.095814
C8 C9 1.539785
C8 C12 1.525132
C9 H31 1.095753
C9 H30 1.092115
C9 C13 1.491148
C10 H32 1.092266
C10 H33 1.091531
C10 H34 1.090398
C11 H36 1.092526
C11 H37 1.089276
C11 H35 1.092124
C12 H38 1.092171
C12 H40 1.091411
C12 H39 1.091628
C13 H41 1.085966
C13 C15 1.337778
C14 H42 1.090723
C14 H43 1.094216
C14 H44 1.094309
C15 C16 1.460643
C15 H45 1.086888
C16 C18 1.351333
C16 C17 1.495566
C17 H46 1.082856
C17 H47 1.091694
C17 H48 1.091635
C18 H49 1.084396
C18 C19 1.464668
C20 C22 1.516493
C20 C21 1.513323
C20 H50 1.092242
C21 H52 1.090445
C21 H51 1.089835
C21 H53 1.091661
C22 H55 1.090392
C22 H54 1.091423
C22 H56 1.089954

Solvation input

CPCM Dielectric -0.02947354Eh

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 -970.27354866 Eh
Nuclear Repulsion 1837.96126085 Eh
Electronic Energy -2808.23480950 Eh
One Electron Energy -4968.47068508 Eh
Two Electron Energy 2160.23587558 Eh
Potential Energy -1935.86848401 Eh
Kinetic Energy 965.59493536 Eh
Virial Ratio 2.00484532
Dispersion correction -0.025104171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.07039 16.35341 -1.71698
y 8.11314 -8.08427 0.02887
z 0.89790 -1.66544 -0.76754
μ [Debye] 4.78100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27354866 Eh
Final Single Point Energy -970.29865283
CPCM Dielectric -0.02947354 Eh
Nuclear Repulsion 1837.96126085 Eh
Dispersion correction -0.025104171 Eh

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