GENERAL INFO

Title: Methoprene_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349650
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 1.426361
O1 C14 1.404118
O2 C20 1.442029
O2 C19 1.333705
O3 C19 1.212968
C4 C6 1.534015
C4 C5 1.524574
C4 H24 1.093836
C4 H23 1.090210
C5 C7 1.533903
C5 H25 1.095993
C5 H26 1.094717
C6 H27 1.094121
C6 H28 1.096494
C6 C8 1.535508
C7 C11 1.527841
C7 C10 1.528276
C8 C9 1.543042
C8 H29 1.096659
C8 C12 1.524250
C9 C13 1.489803
C9 H30 1.094968
C9 H31 1.094560
C10 H34 1.092955
C10 H32 1.090923
C10 H33 1.091514
C11 H37 1.091487
C11 H35 1.091088
C11 H36 1.090927
C12 H40 1.091962
C12 H38 1.091448
C12 H39 1.093002
C13 C15 1.337286
C13 H41 1.086187
C14 H42 1.094290
C14 H43 1.095131
C14 H44 1.090175
C15 H45 1.086688
C15 C16 1.460347
C16 C17 1.494920
C16 C18 1.350794
C17 H46 1.091092
C17 H47 1.082508
C17 H48 1.091628
C18 H49 1.084362
C18 C19 1.465383
C20 C21 1.516672
C20 H50 1.092536
C20 C22 1.513951
C21 H52 1.091592
C21 H53 1.090719
C21 H51 1.090402
C22 H55 1.091548
C22 H54 1.090732
C22 H56 1.090189

Solvation input

CPCM Dielectric -0.02195345Eh

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 -970.28387805 Eh
Nuclear Repulsion 1988.82600438 Eh
Electronic Energy -2959.10988243 Eh
One Electron Energy -5271.17963212 Eh
Two Electron Energy 2312.06974969 Eh
Potential Energy -1935.88554534 Eh
Kinetic Energy 965.60166729 Eh
Virial Ratio 2.00484901
Dispersion correction -0.031469700 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.27321 11.59527 -0.67795
y 8.48785 -8.12931 0.35854
z 6.83997 -5.88228 0.95769
μ [Debye] 3.11858

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28387805 Eh
Final Single Point Energy -970.31534775
CPCM Dielectric -0.02195345 Eh
Nuclear Repulsion 1988.82600438 Eh
Dispersion correction -0.031469700 Eh

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