GENERAL INFO

Title: Methoprene_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349558
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 1.425667
O1 C14 1.405399
O2 C20 1.442307
O2 C19 1.333942
O3 C19 1.211973
C4 C6 1.527966
C4 C5 1.534363
C4 H24 1.094208
C4 H23 1.092217
C5 H26 1.092960
C5 C7 1.535940
C5 H25 1.096186
C6 H27 1.095349
C6 C8 1.536328
C6 H28 1.093383
C7 C10 1.528983
C7 C11 1.528983
C8 C9 1.539818
C8 H29 1.097208
C8 C12 1.525250
C9 C13 1.488613
C9 H30 1.095826
C9 H31 1.094326
C10 H32 1.091042
C10 H34 1.092331
C10 H33 1.091529
C11 H35 1.091058
C11 H37 1.091854
C11 H36 1.091107
C12 H40 1.092017
C12 H38 1.091401
C12 H39 1.093034
C13 H41 1.086449
C13 C15 1.337002
C14 H42 1.094833
C14 H44 1.095493
C14 H43 1.090625
C15 H45 1.086522
C15 C16 1.460101
C16 C17 1.495344
C16 C18 1.350267
C17 H48 1.091826
C17 H47 1.091978
C17 H46 1.082933
C18 C19 1.465444
C18 H49 1.083953
C20 C21 1.516798
C20 C22 1.513819
C20 H50 1.092664
C21 H51 1.090111
C21 H53 1.090774
C21 H52 1.091815
C22 H55 1.091516
C22 H56 1.090232
C22 H54 1.090768

Solvation input

CPCM Dielectric -0.02245751Eh

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 -970.28293193 Eh
Nuclear Repulsion 1975.98138707 Eh
Electronic Energy -2946.26431901 Eh
One Electron Energy -5245.08148325 Eh
Two Electron Energy 2298.81716424 Eh
Potential Energy -1935.87959945 Eh
Kinetic Energy 965.59666752 Eh
Virial Ratio 2.00485323
Dispersion correction -0.030865604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.69253 12.16835 -0.52418
y 10.19303 -9.49787 0.69516
z 3.50021 -3.04528 0.45492
μ [Debye] 2.49687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28293193 Eh
Final Single Point Energy -970.31379754
CPCM Dielectric -0.02245751 Eh
Nuclear Repulsion 1975.98138707 Eh
Dispersion correction -0.030865604 Eh

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