GENERAL INFO

Title: Methoprene_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349717
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 1.427164
O1 C14 1.404156
O2 C19 1.333382
O2 C20 1.441549
O3 C19 1.212536
C4 H23 1.093212
C4 C5 1.524541
C4 C6 1.526168
C4 H24 1.092414
C5 C7 1.533941
C5 H26 1.093604
C5 H25 1.096677
C6 H27 1.095807
C6 H28 1.096123
C6 C8 1.531191
C7 C10 1.528679
C7 C11 1.527296
C8 C9 1.540870
C8 H29 1.096504
C8 C12 1.526017
C9 H31 1.094446
C9 C13 1.490706
C9 H30 1.096977
C10 H33 1.091569
C10 H32 1.091285
C10 H34 1.092229
C11 H35 1.091813
C11 H36 1.091274
C11 H37 1.090831
C12 H38 1.093085
C12 H40 1.091747
C12 H39 1.091694
C13 H41 1.086586
C13 C15 1.337151
C14 H43 1.095412
C14 H42 1.091261
C14 H44 1.095397
C15 H45 1.086629
C15 C16 1.460057
C16 C17 1.495734
C16 C18 1.351070
C17 H46 1.082599
C17 H47 1.091683
C17 H48 1.092520
C18 C19 1.466253
C18 H49 1.084262
C20 C21 1.516807
C20 H50 1.092683
C20 C22 1.513687
C21 H51 1.091666
C21 H53 1.090137
C21 H52 1.090687
C22 H54 1.090121
C22 H56 1.091619
C22 H55 1.090863

Solvation input

CPCM Dielectric -0.02234373Eh

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 -970.28471079 Eh
Nuclear Repulsion 1898.97395420 Eh
Electronic Energy -2869.25866499 Eh
One Electron Energy -5090.44109808 Eh
Two Electron Energy 2221.18243309 Eh
Potential Energy -1935.88332027 Eh
Kinetic Energy 965.59860948 Eh
Virial Ratio 2.00485305
Dispersion correction -0.027991230 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.64620 12.50545 -0.14075
y 6.07794 -6.33823 -0.26029
z 3.18491 -2.77904 0.40587
μ [Debye] 1.27671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28471079 Eh
Final Single Point Energy -970.31270202
CPCM Dielectric -0.02234373 Eh
Nuclear Repulsion 1898.9739542 Eh
Dispersion correction -0.027991230 Eh

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