GENERAL INFO

Title: Methoprene_CONF212_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349676
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 1.427062
O1 C14 1.404404
O2 C20 1.442606
O2 C19 1.332708
O3 C19 1.212229
C4 H23 1.093339
C4 C6 1.524490
C4 H24 1.093295
C4 C5 1.523947
C5 H26 1.094825
C5 H25 1.095547
C5 C7 1.536838
C6 C8 1.532000
C6 H27 1.095426
C6 H28 1.095413
C7 C11 1.524992
C7 C10 1.528056
C8 C12 1.524455
C8 H29 1.096388
C8 C9 1.537902
C9 H31 1.093385
C9 H30 1.096014
C9 C13 1.489973
C10 H34 1.091632
C10 H33 1.092208
C10 H32 1.091058
C11 H36 1.090648
C11 H37 1.092053
C11 H35 1.090937
C12 H40 1.091871
C12 H39 1.091837
C12 H38 1.091941
C13 C15 1.337603
C13 H41 1.086753
C14 H42 1.095509
C14 H43 1.091072
C14 H44 1.095379
C15 C16 1.461361
C15 H45 1.086936
C16 C18 1.350816
C16 C17 1.495476
C17 H47 1.082553
C17 H46 1.091789
C17 H48 1.091839
C18 C19 1.466952
C18 H49 1.084353
C20 H50 1.092772
C20 C21 1.513834
C20 C22 1.516818
C21 H51 1.090719
C21 H52 1.091496
C21 H53 1.090231
C22 H56 1.089918
C22 H54 1.091512
C22 H55 1.090692

Solvation input

CPCM Dielectric -0.02265830Eh

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 -970.28847989 Eh
Nuclear Repulsion 1834.99889338 Eh
Electronic Energy -2805.28737327 Eh
One Electron Energy -4962.45507901 Eh
Two Electron Energy 2157.16770574 Eh
Potential Energy -1935.88880066 Eh
Kinetic Energy 965.60032077 Eh
Virial Ratio 2.00485518
Dispersion correction -0.025239994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.31801 15.47078 -0.84723
y 8.45287 -8.28204 0.17082
z 1.68531 -1.78827 -0.10297
μ [Debye] 2.21236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28847989 Eh
Final Single Point Energy -970.31371988
CPCM Dielectric -0.0226583 Eh
Nuclear Repulsion 1834.99889338 Eh
Dispersion correction -0.025239994 Eh

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