GENERAL INFO

Title: Methoprene_CONF470_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349610
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 1.427515
O1 C14 1.404934
O2 C20 1.443444
O2 C19 1.332786
O3 C19 1.212381
C4 C5 1.524940
C4 H23 1.094633
C4 C6 1.525323
C4 H24 1.092920
C5 H25 1.095269
C5 H26 1.094299
C5 C7 1.536380
C6 H28 1.095891
C6 C8 1.528378
C6 H27 1.095756
C7 C11 1.524431
C7 C10 1.528762
C8 H29 1.096402
C8 C12 1.525324
C8 C9 1.540905
C9 C13 1.491391
C9 H30 1.093343
C9 H31 1.095700
C10 H33 1.092094
C10 H32 1.090928
C10 H34 1.091680
C11 H37 1.091994
C11 H36 1.090241
C11 H35 1.090763
C12 H38 1.092024
C12 H40 1.092200
C12 H39 1.090339
C13 C15 1.337479
C13 H41 1.085759
C14 H44 1.095395
C14 H42 1.091001
C14 H43 1.095150
C15 H45 1.086842
C15 C16 1.461826
C16 C17 1.495437
C16 C18 1.350775
C17 H47 1.082395
C17 H48 1.091695
C17 H46 1.091338
C18 C19 1.467135
C18 H49 1.084277
C20 H50 1.092806
C20 C22 1.514231
C20 C21 1.516969
C21 H51 1.089869
C21 H53 1.090642
C21 H52 1.091507
C22 H55 1.091514
C22 H54 1.090602
C22 H56 1.090102

Solvation input

CPCM Dielectric -0.02280076Eh

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 -970.28827095 Eh
Nuclear Repulsion 1770.40897272 Eh
Electronic Energy -2740.69724366 Eh
One Electron Energy -4833.22592504 Eh
Two Electron Energy 2092.52868137 Eh
Potential Energy -1935.88371498 Eh
Kinetic Energy 965.59544403 Eh
Virial Ratio 2.00486003
Dispersion correction -0.024015607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.58924 16.54104 -0.04820
y 10.81652 -10.41804 0.39848
z -0.45606 -0.33700 -0.79305
μ [Debye] 2.25926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28827095 Eh
Final Single Point Energy -970.31228655
CPCM Dielectric -0.02280076 Eh
Nuclear Repulsion 1770.40897272 Eh
Dispersion correction -0.024015607 Eh

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