GENERAL INFO

Title: Methoprene_CONF582_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349590
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 1.430621
O1 C14 1.404646
O2 C19 1.333048
O2 C20 1.442767
O3 C19 1.212349
C4 H23 1.094250
C4 C6 1.525423
C4 H24 1.092680
C4 C5 1.524735
C5 H25 1.095555
C5 C7 1.535175
C5 H26 1.095995
C6 C8 1.529698
C6 H28 1.095681
C6 H27 1.096439
C7 C10 1.526979
C7 C11 1.527004
C8 H29 1.097540
C8 C12 1.523965
C8 C9 1.536919
C9 C13 1.490116
C9 H30 1.094462
C9 H31 1.096251
C10 H34 1.092265
C10 H32 1.090164
C10 H33 1.091506
C11 H35 1.091438
C11 H37 1.090273
C11 H36 1.092131
C12 H40 1.093427
C12 H39 1.090597
C12 H38 1.091449
C13 C15 1.337173
C13 H41 1.086709
C14 H44 1.091162
C14 H42 1.095242
C14 H43 1.095216
C15 C16 1.461694
C15 H45 1.086726
C16 C18 1.350783
C16 C17 1.495894
C17 H47 1.082618
C17 H46 1.091753
C17 H48 1.091818
C18 H49 1.084152
C18 C19 1.466780
C20 H50 1.092544
C20 C21 1.516005
C20 C22 1.514222
C21 H51 1.091497
C21 H52 1.090780
C21 H53 1.089868
C22 H55 1.090806
C22 H56 1.091381
C22 H54 1.090284

Solvation input

CPCM Dielectric -0.02323190Eh

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 -970.28868088 Eh
Nuclear Repulsion 1704.54751414 Eh
Electronic Energy -2674.83619502 Eh
One Electron Energy -4701.46910451 Eh
Two Electron Energy 2026.63290950 Eh
Potential Energy -1935.88100700 Eh
Kinetic Energy 965.59232612 Eh
Virial Ratio 2.00486370
Dispersion correction -0.023120759 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.31988 22.69149 -0.62839
y 12.63058 -11.86262 0.76796
z 5.43622 -4.89072 0.54550
μ [Debye] 2.87819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28868088 Eh
Final Single Point Energy -970.31180164
CPCM Dielectric -0.0232319 Eh
Nuclear Repulsion 1704.54751414 Eh
Dispersion correction -0.023120759 Eh

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