GENERAL INFO

Title: Methoprene_CONF280_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349649
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 1.427849
O1 C14 1.405160
O2 C19 1.333361
O2 C20 1.441934
O3 C19 1.212034
C4 H23 1.093095
C4 C6 1.528023
C4 H24 1.093717
C4 C5 1.526113
C5 H26 1.094371
C5 H25 1.094571
C5 C7 1.536076
C6 H27 1.095555
C6 H28 1.095520
C6 C8 1.532536
C7 C10 1.524768
C7 C11 1.528304
C8 H29 1.096830
C8 C12 1.524005
C8 C9 1.538219
C9 H31 1.095349
C9 C13 1.490542
C9 H30 1.094653
C10 H32 1.091308
C10 H34 1.092264
C10 H33 1.090524
C11 H37 1.092056
C11 H36 1.092265
C11 H35 1.091355
C12 H40 1.091629
C12 H38 1.093477
C12 H39 1.091200
C13 C15 1.337535
C13 H41 1.087005
C14 H43 1.095950
C14 H44 1.091294
C14 H42 1.095704
C15 C16 1.461302
C15 H45 1.086846
C16 C18 1.350742
C16 C17 1.495769
C17 H46 1.082751
C17 H47 1.091794
C17 H48 1.091738
C18 C19 1.467105
C18 H49 1.084499
C20 C21 1.513837
C20 C22 1.516999
C20 H50 1.092680
C21 H52 1.090835
C21 H51 1.090099
C21 H53 1.091871
C22 H55 1.090697
C22 H56 1.090169
C22 H54 1.091710

Solvation input

CPCM Dielectric -0.02312615Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -970.28777959 Eh
Nuclear Repulsion 1775.69963230 Eh
Electronic Energy -2745.98741188 Eh
One Electron Energy -4843.57193186 Eh
Two Electron Energy 2097.58451998 Eh
Potential Energy -1935.87341608 Eh
Kinetic Energy 965.58563649 Eh
Virial Ratio 2.00486973
Dispersion correction -0.024999983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.57527 22.58617 -0.98910
y 1.08057 -1.82555 -0.74498
z -1.88291 1.92198 0.03906
μ [Debye] 3.14899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28777959 Eh
Final Single Point Energy -970.31277957
CPCM Dielectric -0.02312615 Eh
Nuclear Repulsion 1775.6996323 Eh
Dispersion correction -0.024999983 Eh

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