GENERAL INFO

Title: Methoprene_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349592
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 1.406660
O1 C7 1.431801
O2 C19 1.333289
O2 C20 1.441864
O3 C19 1.212288
C4 C5 1.525251
C4 H24 1.094200
C4 H23 1.091616
C4 C6 1.530696
C5 C7 1.536287
C5 H25 1.095439
C5 H26 1.096239
C6 H27 1.094461
C6 H28 1.096542
C6 C8 1.535721
C7 C10 1.524575
C7 C11 1.526734
C8 C9 1.543293
C8 H29 1.096717
C8 C12 1.524374
C9 C13 1.489419
C9 H30 1.094930
C9 H31 1.094705
C10 H32 1.092435
C10 H34 1.092335
C10 H33 1.089882
C11 H37 1.090315
C11 H35 1.092460
C11 H36 1.091619
C12 H40 1.092105
C12 H38 1.091533
C12 H39 1.093216
C13 H41 1.086554
C13 C15 1.337376
C14 H42 1.091323
C14 H44 1.094917
C14 H43 1.095304
C15 H45 1.086846
C15 C16 1.459448
C16 C18 1.350860
C16 C17 1.496014
C17 H48 1.083944
C17 H47 1.093781
C17 H46 1.091672
C18 C19 1.465356
C18 H49 1.084654
C20 H50 1.093048
C20 C21 1.513602
C20 C22 1.517261
C21 H53 1.090273
C21 H52 1.091850
C21 H51 1.091393
C22 H56 1.090990
C22 H55 1.092221
C22 H54 1.090475

Solvation input

CPCM Dielectric -0.02265710Eh

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 -970.28437309 Eh
Nuclear Repulsion 1963.59955628 Eh
Electronic Energy -2933.88392937 Eh
One Electron Energy -5219.41234575 Eh
Two Electron Energy 2285.52841638 Eh
Potential Energy -1935.86678087 Eh
Kinetic Energy 965.58240778 Eh
Virial Ratio 2.00486956
Dispersion correction -0.030986832 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.44820 11.67781 -0.77040
y 2.87456 -3.79930 -0.92474
z 3.00716 -2.69815 0.30901
μ [Debye] 3.15852

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28437309 Eh
Final Single Point Energy -970.31535992
CPCM Dielectric -0.0226571 Eh
Nuclear Repulsion 1963.59955628 Eh
Dispersion correction -0.030986832 Eh

Report data Creative Commons License
This HTML file Creative Commons License