GENERAL INFO

Title: Methoprene_CONF375_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349632
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 1.404423
O1 C7 1.426830
O2 C20 1.442198
O2 C19 1.333176
O3 C19 1.212673
C4 H24 1.093317
C4 C6 1.528323
C4 H23 1.092298
C4 C5 1.525774
C5 H25 1.095009
C5 H26 1.094351
C5 C7 1.533304
C6 H27 1.096244
C6 C8 1.531174
C6 H28 1.095197
C7 C10 1.529025
C7 C11 1.528447
C8 H29 1.096159
C8 C12 1.523549
C8 C9 1.537161
C9 C13 1.490103
C9 H31 1.094539
C9 H30 1.096224
C10 H33 1.090970
C10 H32 1.092145
C10 H34 1.091396
C11 H35 1.091166
C11 H36 1.091104
C11 H37 1.091495
C12 H38 1.091083
C12 H39 1.093321
C12 H40 1.091929
C13 C15 1.337107
C13 H41 1.087000
C14 H43 1.095145
C14 H44 1.090905
C14 H42 1.095368
C15 H45 1.086776
C15 C16 1.461531
C16 C17 1.496066
C16 C18 1.350636
C17 H47 1.082694
C17 H46 1.091529
C17 H48 1.091859
C18 H49 1.084511
C18 C19 1.466828
C20 C21 1.516759
C20 H50 1.092589
C20 C22 1.513798
C21 H51 1.091583
C21 H52 1.090656
C21 H53 1.090119
C22 H56 1.090741
C22 H54 1.091722
C22 H55 1.090068

Solvation input

CPCM Dielectric -0.02201217Eh

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 -970.28769336 Eh
Nuclear Repulsion 1768.10173111 Eh
Electronic Energy -2738.38942446 Eh
One Electron Energy -4828.92795740 Eh
Two Electron Energy 2090.53853294 Eh
Potential Energy -1935.88049966 Eh
Kinetic Energy 965.59280631 Eh
Virial Ratio 2.00486218
Dispersion correction -0.024063377 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.06198 20.36025 -0.70174
y 12.12072 -11.73369 0.38702
z 4.17919 -3.66288 0.51631
μ [Debye] 2.42311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28769336 Eh
Final Single Point Energy -970.31175673
CPCM Dielectric -0.02201217 Eh
Nuclear Repulsion 1768.10173111 Eh
Dispersion correction -0.024063377 Eh

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