GENERAL INFO

Title: Methoprene_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349621
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 1.426616
O1 C14 1.405053
O2 C19 1.333653
O2 C20 1.441785
O3 C19 1.212736
C4 C6 1.533721
C4 C5 1.524931
C4 H24 1.093825
C4 H23 1.090466
C5 C7 1.532910
C5 H25 1.096149
C5 H26 1.094696
C6 H27 1.094047
C6 H28 1.096431
C6 C8 1.535108
C7 C11 1.528419
C7 C10 1.528153
C8 C9 1.542584
C8 H29 1.096683
C8 C12 1.524360
C9 C13 1.489682
C9 H30 1.095054
C9 H31 1.094555
C10 H32 1.092989
C10 H33 1.090953
C10 H34 1.091545
C11 H36 1.091565
C11 H37 1.091119
C11 H35 1.091038
C12 H40 1.091967
C12 H38 1.091454
C12 H39 1.092996
C13 C15 1.337451
C13 H41 1.086152
C14 H42 1.094580
C14 H43 1.095245
C14 H44 1.090422
C15 H45 1.086689
C15 C16 1.459869
C16 C18 1.350642
C16 C17 1.495235
C17 H46 1.091168
C17 H47 1.082926
C17 H48 1.091072
C18 H49 1.084458
C18 C19 1.465321
C20 H50 1.092455
C20 C21 1.516946
C20 C22 1.513863
C21 H53 1.090684
C21 H52 1.091614
C21 H51 1.090276
C22 H56 1.090133
C22 H54 1.090746
C22 H55 1.091535

Solvation input

CPCM Dielectric -0.02202167Eh

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 -970.28427641 Eh
Nuclear Repulsion 1975.69980092 Eh
Electronic Energy -2945.98407733 Eh
One Electron Energy -5245.05496769 Eh
Two Electron Energy 2299.07089037 Eh
Potential Energy -1935.88572045 Eh
Kinetic Energy 965.60144404 Eh
Virial Ratio 2.00484965
Dispersion correction -0.030627203 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.23836 11.63715 -0.60121
y 7.44910 -7.27607 0.17303
z 6.78456 -5.89560 0.88896
μ [Debye] 2.76303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28427641 Eh
Final Single Point Energy -970.31490361
CPCM Dielectric -0.02202167 Eh
Nuclear Repulsion 1975.69980092 Eh
Dispersion correction -0.030627203 Eh

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