GENERAL INFO

Title: Methoprene_CONF244_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349502
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 1.429894
O1 C14 1.408365
O2 C20 1.443525
O2 C19 1.333299
O3 C19 1.215151
C4 H23 1.093238
C4 H24 1.094175
C4 C6 1.522821
C4 C5 1.524855
C5 H25 1.095391
C5 H26 1.094110
C5 C7 1.534985
C6 C8 1.528582
C6 H27 1.095099
C6 H28 1.096545
C7 C11 1.523914
C7 C10 1.527389
C8 C12 1.523451
C8 C9 1.543694
C8 H29 1.095552
C9 H30 1.093215
C9 H31 1.092890
C9 C13 1.491742
C10 H33 1.090696
C10 H32 1.091348
C10 H34 1.091786
C11 H35 1.090979
C11 H36 1.090249
C11 H37 1.091773
C12 H40 1.091471
C12 H38 1.091462
C12 H39 1.092238
C13 H41 1.086176
C13 C15 1.337209
C14 H43 1.094727
C14 H44 1.090508
C14 H42 1.095307
C15 H45 1.086596
C15 C16 1.461077
C16 C18 1.351129
C16 C17 1.495560
C17 H47 1.082500
C17 H48 1.091181
C17 H46 1.092037
C18 C19 1.464593
C18 H49 1.083971
C20 C21 1.513441
C20 C22 1.515886
C20 H50 1.092224
C21 H52 1.091207
C21 H53 1.089631
C21 H51 1.090376
C22 H56 1.091233
C22 H54 1.090251
C22 H55 1.089750

Solvation input

CPCM Dielectric -0.02839065Eh

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 -970.27409121 Eh
Nuclear Repulsion 1817.30450344 Eh
Electronic Energy -2787.57859465 Eh
One Electron Energy -4926.94346250 Eh
Two Electron Energy 2139.36486785 Eh
Potential Energy -1935.88675596 Eh
Kinetic Energy 965.61266475 Eh
Virial Ratio 2.00482743
Dispersion correction -0.025733781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.93108 17.10577 -0.82531
y 4.88019 -5.53293 -0.65274
z 4.30153 -3.43508 0.86645
μ [Debye] 3.46463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27409121 Eh
Final Single Point Energy -970.29982499
CPCM Dielectric -0.02839065 Eh
Nuclear Repulsion 1817.30450344 Eh
Dispersion correction -0.025733781 Eh

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