GENERAL INFO

Title: Methoprene_CONF347_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349637
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 1.404713
O1 C7 1.427065
O2 C20 1.442051
O2 C19 1.333112
O3 C19 1.212631
C4 H23 1.093494
C4 C6 1.527275
C4 H24 1.093595
C4 C5 1.524672
C5 H26 1.094248
C5 H25 1.095914
C5 C7 1.537257
C6 H27 1.095517
C6 H28 1.095921
C6 C8 1.530395
C7 C10 1.528352
C7 C11 1.524461
C8 H29 1.096507
C8 C12 1.523969
C8 C9 1.535290
C9 H31 1.095790
C9 C13 1.490079
C9 H30 1.094837
C10 H32 1.091016
C10 H34 1.091741
C10 H33 1.092162
C11 H37 1.090694
C11 H36 1.091106
C11 H35 1.092016
C12 H40 1.091699
C12 H38 1.093159
C12 H39 1.091275
C13 C15 1.337159
C13 H41 1.086789
C14 H43 1.091085
C14 H42 1.095503
C14 H44 1.095347
C15 C16 1.461382
C15 H45 1.086725
C16 C17 1.495601
C16 C18 1.350833
C17 H46 1.082598
C17 H47 1.091718
C17 H48 1.091791
C18 C19 1.466773
C18 H49 1.084243
C20 C21 1.516819
C20 C22 1.513841
C20 H50 1.092680
C21 H53 1.091502
C21 H52 1.089939
C21 H51 1.090734
C22 H54 1.091478
C22 H55 1.090184
C22 H56 1.090700

Solvation input

CPCM Dielectric -0.02315118Eh

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 -970.28851059 Eh
Nuclear Repulsion 1753.89227550 Eh
Electronic Energy -2724.18078609 Eh
One Electron Energy -4799.96202930 Eh
Two Electron Energy 2075.78124321 Eh
Potential Energy -1935.88410011 Eh
Kinetic Energy 965.59558951 Eh
Virial Ratio 2.00486013
Dispersion correction -0.024341686 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.15122 20.47859 -0.67263
y 6.52695 -6.69742 -0.17048
z 0.79888 -0.67205 0.12683
μ [Debye] 1.79298

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28851059 Eh
Final Single Point Energy -970.31285228
CPCM Dielectric -0.02315118 Eh
Nuclear Repulsion 1753.8922755 Eh
Dispersion correction -0.024341686 Eh

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