GENERAL INFO

Title: Methoprene_CONF305_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349645
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 1.404674
O1 C7 1.426696
O2 C20 1.441639
O2 C19 1.333403
O3 C19 1.212294
C4 C5 1.525887
C4 H23 1.093878
C4 H24 1.093360
C4 C6 1.525030
C5 C7 1.532823
C5 H26 1.094218
C5 H25 1.096390
C6 H27 1.097134
C6 C8 1.529169
C6 H28 1.094500
C7 C11 1.527886
C7 C10 1.528523
C8 H29 1.097579
C8 C9 1.540492
C8 C12 1.523445
C9 H31 1.094838
C9 H30 1.095710
C9 C13 1.490117
C10 H33 1.091535
C10 H32 1.091253
C10 H34 1.092451
C11 H35 1.091800
C11 H37 1.091435
C11 H36 1.091416
C12 H40 1.090962
C12 H38 1.093190
C12 H39 1.091871
C13 H41 1.086782
C13 C15 1.336936
C14 H44 1.091320
C14 H43 1.095322
C14 H42 1.095526
C15 H45 1.086915
C15 C16 1.460893
C16 C17 1.495737
C16 C18 1.350372
C17 H48 1.083053
C17 H46 1.091748
C17 H47 1.092044
C18 C19 1.466388
C18 H49 1.084465
C20 C21 1.517038
C20 C22 1.513833
C20 H50 1.092898
C21 H52 1.090853
C21 H53 1.090158
C21 H51 1.091793
C22 H54 1.091934
C22 H55 1.090275
C22 H56 1.090958

Solvation input

CPCM Dielectric -0.02230864Eh

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 -970.28841831 Eh
Nuclear Repulsion 1783.52504837 Eh
Electronic Energy -2753.81346668 Eh
One Electron Energy -4859.94394181 Eh
Two Electron Energy 2106.13047513 Eh
Potential Energy -1935.88212831 Eh
Kinetic Energy 965.59371000 Eh
Virial Ratio 2.00486199
Dispersion correction -0.023465084 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.03259 19.79378 -1.23881
y 13.12676 -12.69812 0.42864
z 6.00400 -4.96577 1.03824
μ [Debye] 4.25045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28841831 Eh
Final Single Point Energy -970.31188339
CPCM Dielectric -0.02230864 Eh
Nuclear Repulsion 1783.52504837 Eh
Dispersion correction -0.023465084 Eh

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