GENERAL INFO

Title: Methoprene_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349603
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 1.404542
O1 C7 1.428153
O2 C19 1.332754
O2 C20 1.442827
O3 C19 1.212477
C4 H23 1.092293
C4 H24 1.094370
C4 C5 1.524348
C4 C6 1.524057
C5 C7 1.536157
C5 H25 1.095459
C5 H26 1.094307
C6 H28 1.096582
C6 H27 1.095620
C6 C8 1.529493
C7 C10 1.528799
C7 C11 1.524363
C8 H29 1.096144
C8 C9 1.540943
C8 C12 1.525333
C9 H31 1.095905
C9 H30 1.092220
C9 C13 1.491398
C10 H32 1.091074
C10 H34 1.091792
C10 H33 1.090278
C11 H35 1.091915
C11 H36 1.090636
C11 H37 1.090424
C12 H38 1.092117
C12 H40 1.091797
C12 H39 1.091846
C13 H41 1.085821
C13 C15 1.337776
C14 H44 1.094967
C14 H42 1.095333
C14 H43 1.090516
C15 H45 1.086938
C15 C16 1.461126
C16 C18 1.350731
C16 C17 1.494236
C17 H46 1.082306
C17 H47 1.091601
C17 H48 1.091432
C18 C19 1.465937
C18 H49 1.083735
C20 C21 1.514056
C20 C22 1.516524
C20 H50 1.092647
C21 H52 1.090580
C21 H53 1.091250
C21 H51 1.090089
C22 H56 1.091304
C22 H54 1.090537
C22 H55 1.089732

Solvation input

CPCM Dielectric -0.02229454Eh

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 -970.28813110 Eh
Nuclear Repulsion 1897.96416102 Eh
Electronic Energy -2868.25229212 Eh
One Electron Energy -5088.42652218 Eh
Two Electron Energy 2220.17423006 Eh
Potential Energy -1935.89941521 Eh
Kinetic Energy 965.61128411 Eh
Virial Ratio 2.00484341
Dispersion correction -0.027406292 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.90046 14.82931 -1.07115
y 8.49528 -8.25763 0.23765
z 4.07225 -3.97855 0.09371
μ [Debye] 2.79901

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2881311 Eh
Final Single Point Energy -970.31553739
CPCM Dielectric -0.02229454 Eh
Nuclear Repulsion 1897.96416102 Eh
Dispersion correction -0.027406292 Eh

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