GENERAL INFO

Title: Methoprene_CONF561_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349416
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 1.408623
O1 C7 1.428773
O2 C20 1.444499
O2 C19 1.333842
O3 C19 1.215256
C4 C5 1.525191
C4 H23 1.093205
C4 H24 1.092688
C4 C6 1.526585
C5 C7 1.537843
C5 H25 1.095116
C5 H26 1.094911
C6 H28 1.095538
C6 H27 1.095610
C6 C8 1.531565
C7 C10 1.524763
C7 C11 1.527713
C8 C9 1.541886
C8 H29 1.095993
C8 C12 1.526132
C9 C13 1.490332
C9 H31 1.094071
C9 H30 1.096632
C10 H34 1.091679
C10 H32 1.090677
C10 H33 1.090047
C11 H37 1.091912
C11 H35 1.091193
C11 H36 1.090595
C12 H38 1.091171
C12 H40 1.091279
C12 H39 1.092852
C13 C15 1.337797
C13 H41 1.086506
C14 H42 1.090454
C14 H43 1.094939
C14 H44 1.093405
C15 H45 1.086523
C15 C16 1.460400
C16 C17 1.495340
C16 C18 1.351651
C17 H47 1.091762
C17 H48 1.082158
C17 H46 1.090742
C18 H49 1.083918
C18 C19 1.464164
C20 C21 1.513642
C20 H50 1.092102
C20 C22 1.516290
C21 H51 1.089747
C21 H53 1.091163
C21 H52 1.090231
C22 H54 1.090253
C22 H56 1.091101
C22 H55 1.089670

Solvation input

CPCM Dielectric -0.02941063Eh

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 -970.27158337 Eh
Nuclear Repulsion 1892.37671030 Eh
Electronic Energy -2862.64829367 Eh
One Electron Energy -5077.39618263 Eh
Two Electron Energy 2214.74788896 Eh
Potential Energy -1935.88182205 Eh
Kinetic Energy 965.61023868 Eh
Virial Ratio 2.00482736
Dispersion correction -0.027798397 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.88915 16.53586 -1.35329
y 3.99133 -4.53033 -0.53900
z 1.76676 -1.61503 0.15173
μ [Debye] 3.72262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27158337 Eh
Final Single Point Energy -970.29938177
CPCM Dielectric -0.02941063 Eh
Nuclear Repulsion 1892.3767103 Eh
Dispersion correction -0.027798397 Eh

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