GENERAL INFO

Title: Methoprene_CONF409_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349624
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 1.404379
O1 C7 1.426624
O2 C19 1.333233
O2 C20 1.442357
O3 C19 1.212301
C4 C6 1.527585
C4 H24 1.092746
C4 C5 1.526109
C4 H23 1.093352
C5 H26 1.096434
C5 H25 1.093615
C5 C7 1.533249
C6 H28 1.095709
C6 C8 1.530251
C6 H27 1.095927
C7 C11 1.528351
C7 C10 1.528220
C8 H29 1.096526
C8 C12 1.522901
C8 C9 1.535170
C9 H31 1.096828
C9 C13 1.490203
C9 H30 1.094607
C10 H34 1.091378
C10 H33 1.091297
C10 H32 1.091650
C11 H35 1.090972
C11 H36 1.091561
C11 H37 1.092143
C12 H39 1.091072
C12 H40 1.093320
C12 H38 1.091572
C13 H41 1.086872
C13 C15 1.337224
C14 H43 1.095233
C14 H44 1.095350
C14 H42 1.090943
C15 C16 1.461240
C15 H45 1.086711
C16 C17 1.495530
C16 C18 1.350836
C17 H48 1.082535
C17 H46 1.091626
C17 H47 1.091696
C18 C19 1.466848
C18 H49 1.084249
C20 C22 1.513740
C20 H50 1.092728
C20 C21 1.516953
C21 H53 1.091525
C21 H51 1.090691
C21 H52 1.089965
C22 H56 1.090186
C22 H54 1.090747
C22 H55 1.091529

Solvation input

CPCM Dielectric -0.02244467Eh

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 -970.28824503 Eh
Nuclear Repulsion 1727.59129642 Eh
Electronic Energy -2697.87954145 Eh
One Electron Energy -4747.71780500 Eh
Two Electron Energy 2049.83826355 Eh
Potential Energy -1935.88528498 Eh
Kinetic Energy 965.59703995 Eh
Virial Ratio 2.00485835
Dispersion correction -0.023701726 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.23476 24.13798 -1.09678
y 7.04678 -7.11069 -0.06391
z -3.04241 2.84195 -0.20045
μ [Debye] 2.83862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28824503 Eh
Final Single Point Energy -970.31194675
CPCM Dielectric -0.02244467 Eh
Nuclear Repulsion 1727.59129642 Eh
Dispersion correction -0.023701726 Eh

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