GENERAL INFO

Title: Methoprene_CONF542_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349596
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 1.430679
O1 C14 1.405520
O2 C20 1.443106
O2 C19 1.332577
O3 C19 1.212289
C4 H24 1.092020
C4 H23 1.094732
C4 C6 1.525095
C4 C5 1.525743
C5 C7 1.537164
C5 H26 1.095929
C5 H25 1.095149
C6 C8 1.529793
C6 H28 1.095610
C6 H27 1.096590
C7 C10 1.524292
C7 C11 1.528424
C8 C9 1.538180
C8 H29 1.097491
C8 C12 1.524281
C9 H30 1.094379
C9 C13 1.489597
C9 H31 1.095923
C10 H32 1.092332
C10 H33 1.089256
C10 H34 1.091977
C11 H36 1.092120
C11 H35 1.090248
C11 H37 1.091650
C12 H40 1.090316
C12 H39 1.091095
C12 H38 1.093479
C13 C15 1.337083
C13 H41 1.086576
C14 H43 1.095091
C14 H44 1.091081
C14 H42 1.095092
C15 C16 1.461490
C15 H45 1.086707
C16 C18 1.350588
C16 C17 1.495625
C17 H46 1.091691
C17 H48 1.091764
C17 H47 1.082481
C18 H49 1.084208
C18 C19 1.466669
C20 C22 1.516748
C20 H50 1.092525
C20 C21 1.513777
C21 H53 1.091435
C21 H52 1.090667
C21 H51 1.090239
C22 H56 1.089968
C22 H55 1.090718
C22 H54 1.091536

Solvation input

CPCM Dielectric -0.02318223Eh

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 -970.28825419 Eh
Nuclear Repulsion 1712.04701170 Eh
Electronic Energy -2682.33526590 Eh
One Electron Energy -4716.29746147 Eh
Two Electron Energy 2033.96219558 Eh
Potential Energy -1935.88668505 Eh
Kinetic Energy 965.59843086 Eh
Virial Ratio 2.00485691
Dispersion correction -0.023285043 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.16858 21.75030 -0.41827
y 11.58364 -11.43193 0.15171
z 3.63445 -4.11144 -0.47699
μ [Debye] 1.65800

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28825419 Eh
Final Single Point Energy -970.31153923
CPCM Dielectric -0.02318223 Eh
Nuclear Repulsion 1712.0470117 Eh
Dispersion correction -0.023285043 Eh

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