GENERAL INFO

Title: Methoprene_CONF247_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349662
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 1.405248
O1 C7 1.425211
O2 C20 1.442288
O2 C19 1.332955
O3 C19 1.212396
C4 H24 1.092707
C4 C5 1.526785
C4 H23 1.093557
C4 C6 1.526394
C5 C7 1.541523
C5 H26 1.094893
C5 H25 1.095358
C6 H28 1.096228
C6 H27 1.095817
C6 C8 1.531379
C7 C10 1.525051
C7 C11 1.527932
C8 C9 1.539986
C8 H29 1.096587
C8 C12 1.526248
C9 H31 1.094422
C9 C13 1.490900
C9 H30 1.097254
C10 H32 1.091762
C10 H34 1.091951
C10 H33 1.090217
C11 H35 1.091842
C11 H37 1.092286
C11 H36 1.091201
C12 H39 1.093046
C12 H38 1.091670
C12 H40 1.091664
C13 H41 1.086622
C13 C15 1.337366
C14 H42 1.091308
C14 H44 1.092438
C14 H43 1.095837
C15 H45 1.086663
C15 C16 1.460998
C16 C17 1.495505
C16 C18 1.350889
C17 H48 1.082678
C17 H46 1.090998
C17 H47 1.092763
C18 H49 1.084245
C18 C19 1.466264
C20 H50 1.092620
C20 C21 1.513539
C20 C22 1.516676
C21 H53 1.090177
C21 H52 1.091510
C21 H51 1.090768
C22 H54 1.090718
C22 H56 1.091614
C22 H55 1.090079

Solvation input

CPCM Dielectric -0.02278304Eh

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 -970.28412744 Eh
Nuclear Repulsion 1911.16199929 Eh
Electronic Energy -2881.44612673 Eh
One Electron Energy -5114.58757033 Eh
Two Electron Energy 2233.14144360 Eh
Potential Energy -1935.88687568 Eh
Kinetic Energy 965.60274824 Eh
Virial Ratio 2.00484814
Dispersion correction -0.028909692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.27581 15.40816 -0.86765
y 2.85245 -3.60067 -0.74822
z 1.09680 -0.97968 0.11712
μ [Debye] 2.92734

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28412744 Eh
Final Single Point Energy -970.31303713
CPCM Dielectric -0.02278304 Eh
Nuclear Repulsion 1911.16199929 Eh
Dispersion correction -0.028909692 Eh

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