GENERAL INFO

Title: Methoprene_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349643
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 1.405201
O1 C7 1.428861
O2 C19 1.333654
O2 C20 1.441852
O3 C19 1.213019
C4 H23 1.088847
C4 H24 1.094298
C4 C5 1.526423
C4 C6 1.525747
C5 C7 1.533257
C5 H25 1.095978
C5 H26 1.093909
C6 H28 1.096659
C6 H27 1.095566
C6 C8 1.533353
C7 C10 1.528182
C7 C11 1.527017
C8 H29 1.097246
C8 C9 1.540938
C8 C12 1.525205
C9 H30 1.096579
C9 C13 1.489251
C9 H31 1.094472
C10 H33 1.091576
C10 H34 1.092142
C10 H32 1.091094
C11 H37 1.091769
C11 H35 1.091457
C11 H36 1.091289
C12 H38 1.091383
C12 H39 1.093009
C12 H40 1.091821
C13 H41 1.086359
C13 C15 1.337751
C14 H43 1.095192
C14 H44 1.095272
C14 H42 1.090872
C15 H45 1.086500
C15 C16 1.460381
C16 C18 1.351397
C16 C17 1.495956
C17 H48 1.092190
C17 H47 1.091671
C17 H46 1.082236
C18 H49 1.084271
C18 C19 1.466445
C20 C21 1.516726
C20 H50 1.092845
C20 C22 1.514120
C21 H53 1.090738
C21 H52 1.091562
C21 H51 1.089930
C22 H55 1.091514
C22 H54 1.090795
C22 H56 1.090130

Solvation input

CPCM Dielectric -0.02264490Eh

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 -970.28605843 Eh
Nuclear Repulsion 1931.10752595 Eh
Electronic Energy -2901.39358438 Eh
One Electron Energy -5155.45786603 Eh
Two Electron Energy 2254.06428165 Eh
Potential Energy -1935.88523414 Eh
Kinetic Energy 965.59917571 Eh
Virial Ratio 2.00485386
Dispersion correction -0.028835877 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.13325 14.24797 -0.88529
y 8.63296 -8.36758 0.26537
z 2.93494 -2.65449 0.28045
μ [Debye] 2.45492

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28605843 Eh
Final Single Point Energy -970.31489431
CPCM Dielectric -0.0226449 Eh
Nuclear Repulsion 1931.10752595 Eh
Dispersion correction -0.028835877 Eh

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