GENERAL INFO

Title: Methoprene_CONF721_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349564
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 1.427084
O1 C14 1.404166
O2 C20 1.442853
O2 C19 1.332874
O3 C19 1.212190
C4 C6 1.525518
C4 H23 1.092881
C4 C5 1.525397
C4 H24 1.093582
C5 H25 1.094171
C5 H26 1.096097
C5 C7 1.533767
C6 H28 1.096655
C6 H27 1.095324
C6 C8 1.531593
C7 C10 1.528176
C7 C11 1.528600
C8 C12 1.524171
C8 H29 1.096981
C8 C9 1.539329
C9 H31 1.092161
C9 C13 1.492328
C9 H30 1.096169
C10 H32 1.091765
C10 H33 1.092077
C10 H34 1.091761
C11 H36 1.091701
C11 H35 1.091178
C11 H37 1.092512
C12 H38 1.091167
C12 H39 1.091684
C12 H40 1.093026
C13 C15 1.337510
C13 H41 1.085521
C14 H42 1.095202
C14 H44 1.091159
C14 H43 1.095381
C15 H45 1.087065
C15 C16 1.461008
C16 C17 1.495064
C16 C18 1.350691
C17 H46 1.091851
C17 H47 1.082653
C17 H48 1.091640
C18 H49 1.084073
C18 C19 1.466227
C20 C21 1.514008
C20 H50 1.092756
C20 C22 1.516509
C21 H53 1.090774
C21 H52 1.090391
C21 H51 1.091632
C22 H54 1.089852
C22 H56 1.090769
C22 H55 1.091432

Solvation input

CPCM Dielectric -0.02261511Eh

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 -970.28791447 Eh
Nuclear Repulsion 1744.74189582 Eh
Electronic Energy -2715.02981029 Eh
One Electron Energy -4782.10547821 Eh
Two Electron Energy 2067.07566792 Eh
Potential Energy -1935.87955477 Eh
Kinetic Energy 965.59164030 Eh
Virial Ratio 2.00486362
Dispersion correction -0.023124761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.81865 19.93817 -0.88048
y 12.86390 -11.76137 1.10253
z 3.54716 -2.70023 0.84693
μ [Debye] 4.18287

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28791447 Eh
Final Single Point Energy -970.31103923
CPCM Dielectric -0.02261511 Eh
Nuclear Repulsion 1744.74189582 Eh
Dispersion correction -0.023124761 Eh

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