GENERAL INFO

Title: Methoprene_CONF224_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349508
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 1.408640
O1 C7 1.429667
O2 C19 1.333540
O2 C20 1.444300
O3 C19 1.214993
C4 H23 1.094586
C4 C6 1.524463
C4 H24 1.092382
C4 C5 1.523630
C5 H25 1.095299
C5 H26 1.094360
C5 C7 1.535947
C6 H28 1.095383
C6 C8 1.528859
C6 H27 1.096434
C7 C11 1.524381
C7 C10 1.527975
C8 C9 1.537025
C8 H29 1.097218
C8 C12 1.523829
C9 H30 1.094143
C9 C13 1.489085
C9 H31 1.095590
C10 H33 1.092005
C10 H32 1.090726
C10 H34 1.091438
C11 H35 1.090093
C11 H36 1.091718
C11 H37 1.090669
C12 H38 1.090151
C12 H40 1.090943
C12 H39 1.093244
C13 C15 1.337189
C13 H41 1.086309
C14 H43 1.094611
C14 H42 1.094526
C14 H44 1.090247
C15 C16 1.460558
C15 H45 1.086456
C16 C18 1.351105
C16 C17 1.494847
C17 H47 1.091309
C17 H46 1.081939
C17 H48 1.091128
C18 H49 1.083764
C18 C19 1.464284
C20 H50 1.092495
C20 C21 1.516131
C20 C22 1.513548
C21 H53 1.091017
C21 H51 1.090228
C21 H52 1.089352
C22 H54 1.090288
C22 H56 1.089783
C22 H55 1.091194

Solvation input

CPCM Dielectric -0.02876267Eh

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 -970.27590653 Eh
Nuclear Repulsion 1719.35214655 Eh
Electronic Energy -2689.62805309 Eh
One Electron Energy -4731.19775817 Eh
Two Electron Energy 2041.56970508 Eh
Potential Energy -1935.89538705 Eh
Kinetic Energy 965.61948052 Eh
Virial Ratio 2.00482222
Dispersion correction -0.023457215 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.61595 22.00762 -0.60832
y 14.43516 -13.34341 1.09175
z -1.07922 -0.04151 -1.12074
μ [Debye] 4.26691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27590653 Eh
Final Single Point Energy -970.29936375
CPCM Dielectric -0.02876267 Eh
Nuclear Repulsion 1719.35214655 Eh
Dispersion correction -0.023457215 Eh

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