GENERAL INFO

Title: Methoprene_CONF365_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349634
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 1.404158
O1 C7 1.426946
O2 C19 1.333159
O2 C20 1.441841
O3 C19 1.212394
C4 H24 1.093116
C4 H23 1.093044
C4 C6 1.529380
C4 C5 1.526459
C5 H26 1.094400
C5 H25 1.095374
C5 C7 1.532388
C6 H27 1.095571
C6 C8 1.531623
C6 H28 1.095279
C7 C11 1.527763
C7 C10 1.528459
C8 C12 1.524022
C8 H29 1.096546
C8 C9 1.536768
C9 H31 1.094584
C9 C13 1.490230
C9 H30 1.096322
C10 H33 1.090993
C10 H32 1.092307
C10 H34 1.091537
C11 H36 1.091275
C11 H35 1.091279
C11 H37 1.091624
C12 H38 1.091081
C12 H40 1.091790
C12 H39 1.092989
C13 C15 1.337010
C13 H41 1.086751
C14 H44 1.095215
C14 H43 1.095226
C14 H42 1.091053
C15 C16 1.461237
C15 H45 1.086720
C16 C17 1.495595
C16 C18 1.350601
C17 H47 1.082481
C17 H48 1.091694
C17 H46 1.091691
C18 H49 1.084115
C18 C19 1.466489
C20 H50 1.092654
C20 C21 1.513926
C20 C22 1.516556
C21 H52 1.090156
C21 H53 1.090737
C21 H51 1.091488
C22 H54 1.091514
C22 H55 1.090694
C22 H56 1.090000

Solvation input

CPCM Dielectric -0.02214030Eh

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 -970.28741825 Eh
Nuclear Repulsion 1782.13516936 Eh
Electronic Energy -2752.42258761 Eh
One Electron Energy -4856.98699245 Eh
Two Electron Energy 2104.56440484 Eh
Potential Energy -1935.88903483 Eh
Kinetic Energy 965.60161658 Eh
Virial Ratio 2.00485273
Dispersion correction -0.024069565 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.69841 19.06830 -0.63011
y 8.60025 -8.40361 0.19664
z 2.91378 -2.29932 0.61445
μ [Debye] 2.29222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28741825 Eh
Final Single Point Energy -970.31148782
CPCM Dielectric -0.0221403 Eh
Nuclear Repulsion 1782.13516936 Eh
Dispersion correction -0.024069565 Eh

Report data Creative Commons License
This HTML file Creative Commons License