GENERAL INFO

Title: Methoprene_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349539
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 1.407781
O1 C7 1.431000
O2 C19 1.334227
O2 C20 1.444024
O3 C19 1.215944
C4 H23 1.090377
C4 H24 1.093663
C4 C5 1.526007
C4 C6 1.527080
C5 C7 1.532397
C5 H25 1.096049
C5 H26 1.093718
C6 H28 1.096486
C6 H27 1.094918
C6 C8 1.534466
C7 C10 1.527299
C7 C11 1.527454
C8 C12 1.524222
C8 H29 1.096657
C8 C9 1.540334
C9 H30 1.095586
C9 C13 1.488264
C9 H31 1.094328
C10 H33 1.091066
C10 H34 1.091971
C10 H32 1.090665
C11 H35 1.090967
C11 H37 1.091068
C11 H36 1.090843
C12 H38 1.091099
C12 H39 1.092743
C12 H40 1.091669
C13 H41 1.086225
C13 C15 1.337994
C14 H42 1.094676
C14 H43 1.094251
C14 H44 1.090064
C15 H45 1.086470
C15 C16 1.459612
C16 C17 1.495884
C16 C18 1.352144
C17 H47 1.092730
C17 H46 1.090575
C17 H48 1.082250
C18 H49 1.084142
C18 C19 1.463926
C20 C21 1.516981
C20 H50 1.091873
C20 C22 1.512785
C21 H51 1.090602
C21 H52 1.091259
C21 H53 1.090178
C22 H54 1.090447
C22 H55 1.091234
C22 H56 1.089673

Solvation input

CPCM Dielectric -0.02810144Eh

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 -970.27296471 Eh
Nuclear Repulsion 1937.96038473 Eh
Electronic Energy -2908.23334945 Eh
One Electron Energy -5169.60808096 Eh
Two Electron Energy 2261.37473152 Eh
Potential Energy -1935.87860879 Eh
Kinetic Energy 965.60564408 Eh
Virial Ratio 2.00483357
Dispersion correction -0.028615325 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.21018 14.08892 -1.12126
y 9.56273 -9.09890 0.46383
z 4.48263 -3.87396 0.60867
μ [Debye] 3.45053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27296471 Eh
Final Single Point Energy -970.30158004
CPCM Dielectric -0.02810144 Eh
Nuclear Repulsion 1937.96038473 Eh
Dispersion correction -0.028615325 Eh

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