GENERAL INFO

Title: Methoprene_CONF272_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349654
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 1.404634
O1 C7 1.426663
O2 C20 1.441658
O2 C19 1.333460
O3 C19 1.212007
C4 C5 1.526205
C4 H23 1.093890
C4 C6 1.526239
C4 H24 1.092823
C5 H25 1.096327
C5 C7 1.534001
C5 H26 1.094239
C6 H27 1.096502
C6 H28 1.095631
C6 C8 1.530294
C7 C10 1.528877
C7 C11 1.528738
C8 C12 1.524157
C8 H29 1.097675
C8 C9 1.537948
C9 H31 1.096128
C9 H30 1.094600
C9 C13 1.490498
C10 H34 1.091099
C10 H32 1.091573
C10 H33 1.092208
C11 H35 1.091431
C11 H36 1.091078
C11 H37 1.091026
C12 H39 1.091501
C12 H38 1.093608
C12 H40 1.090377
C13 H41 1.087076
C13 C15 1.336924
C14 H42 1.095620
C14 H43 1.095136
C14 H44 1.091177
C15 H45 1.086734
C15 C16 1.461554
C16 C17 1.496052
C16 C18 1.350540
C17 H48 1.082924
C17 H47 1.091803
C17 H46 1.091632
C18 C19 1.467021
C18 H49 1.084573
C20 H50 1.092543
C20 C21 1.513607
C20 C22 1.517090
C21 H52 1.090805
C21 H51 1.090074
C21 H53 1.091799
C22 H56 1.091648
C22 H55 1.090295
C22 H54 1.090712

Solvation input

CPCM Dielectric -0.02233205Eh

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 -970.28912318 Eh
Nuclear Repulsion 1711.35284755 Eh
Electronic Energy -2681.64197073 Eh
One Electron Energy -4715.37801830 Eh
Two Electron Energy 2033.73604757 Eh
Potential Energy -1935.87555015 Eh
Kinetic Energy 965.58642697 Eh
Virial Ratio 2.00487030
Dispersion correction -0.023084822 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.70711 22.72946 -0.97766
y 17.83282 -16.63641 1.19641
z -1.03873 0.27811 -0.76062
μ [Debye] 4.37733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28912318 Eh
Final Single Point Energy -970.312208
CPCM Dielectric -0.02233205 Eh
Nuclear Repulsion 1711.35284755 Eh
Dispersion correction -0.023084822 Eh

Report data Creative Commons License
This HTML file Creative Commons License