GENERAL INFO

Title: Methoprene_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349625
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 1.428181
O1 C14 1.405379
O2 C20 1.441776
O2 C19 1.333281
O3 C19 1.212980
C4 C5 1.533768
C4 H24 1.093957
C4 C6 1.528199
C4 H23 1.090479
C5 C7 1.535474
C5 H26 1.094532
C5 H25 1.094475
C6 H27 1.095353
C6 H28 1.094434
C6 C8 1.535482
C7 C11 1.528507
C7 C10 1.527370
C8 C9 1.539424
C8 H29 1.097326
C8 C12 1.525097
C9 C13 1.488605
C9 H30 1.096333
C9 H31 1.094634
C10 H34 1.090117
C10 H32 1.090810
C10 H33 1.091714
C11 H35 1.091448
C11 H37 1.090992
C11 H36 1.092302
C12 H38 1.093015
C12 H40 1.091508
C12 H39 1.092000
C13 H41 1.086390
C13 C15 1.337401
C14 H42 1.090579
C14 H44 1.095537
C14 H43 1.094775
C15 H45 1.086801
C15 C16 1.459832
C16 C17 1.495558
C16 C18 1.351092
C17 H46 1.092446
C17 H48 1.091062
C17 H47 1.082799
C18 C19 1.465609
C18 H49 1.084405
C20 C21 1.513533
C20 H50 1.092559
C20 C22 1.516489
C21 H52 1.090108
C21 H51 1.091593
C21 H53 1.090879
C22 H55 1.091620
C22 H54 1.089867
C22 H56 1.090779

Solvation input

CPCM Dielectric -0.02147849Eh

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 -970.28391078 Eh
Nuclear Repulsion 1958.57496996 Eh
Electronic Energy -2928.85888074 Eh
One Electron Energy -5210.21831774 Eh
Two Electron Energy 2281.35943700 Eh
Potential Energy -1935.88413062 Eh
Kinetic Energy 965.60021984 Eh
Virial Ratio 2.00485055
Dispersion correction -0.030543037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.91205 12.24437 -0.66768
y 5.53618 -5.38551 0.15067
z 6.63411 -5.37886 1.25525
μ [Debye] 3.63412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28391078 Eh
Final Single Point Energy -970.31445382
CPCM Dielectric -0.02147849 Eh
Nuclear Repulsion 1958.57496996 Eh
Dispersion correction -0.030543037 Eh

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