GENERAL INFO

Title: Methoprene_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349568
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 1.429917
O1 C14 1.404648
O2 C19 1.333466
O2 C20 1.442250
O3 C19 1.212734
C4 H24 1.090963
C4 C6 1.528955
C4 C5 1.526308
C4 H23 1.093259
C5 H26 1.094808
C5 C7 1.535999
C5 H25 1.094463
C6 H28 1.095418
C6 H27 1.095650
C6 C8 1.535327
C7 C10 1.523699
C7 C11 1.528247
C8 C9 1.538695
C8 C12 1.524746
C8 H29 1.096857
C9 H31 1.094539
C9 H30 1.096723
C9 C13 1.489652
C10 H34 1.091048
C10 H33 1.091571
C10 H32 1.092685
C11 H35 1.092281
C11 H36 1.091832
C11 H37 1.090910
C12 H40 1.091915
C12 H38 1.091469
C12 H39 1.093200
C13 H41 1.086634
C13 C15 1.337839
C14 H42 1.095495
C14 H43 1.095556
C14 H44 1.091152
C15 H45 1.086717
C15 C16 1.460791
C16 C18 1.351210
C16 C17 1.495280
C17 H46 1.083107
C17 H48 1.092916
C17 H47 1.091107
C18 H49 1.084251
C18 C19 1.465886
C20 C21 1.514002
C20 H50 1.092625
C20 C22 1.516596
C21 H51 1.090855
C21 H53 1.090201
C21 H52 1.091580
C22 H55 1.091547
C22 H54 1.090036
C22 H56 1.090729

Solvation input

CPCM Dielectric -0.02269921Eh

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 -970.28561145 Eh
Nuclear Repulsion 1875.79168147 Eh
Electronic Energy -2846.07729292 Eh
One Electron Energy -5044.33259977 Eh
Two Electron Energy 2198.25530685 Eh
Potential Energy -1935.87715711 Eh
Kinetic Energy 965.59154566 Eh
Virial Ratio 2.00486134
Dispersion correction -0.027590383 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.38866 17.86263 -1.52602
y 3.21849 -3.87859 -0.66010
z 2.15295 -1.68542 0.46753
μ [Debye] 4.39008

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28561145 Eh
Final Single Point Energy -970.31320183
CPCM Dielectric -0.02269921 Eh
Nuclear Repulsion 1875.79168147 Eh
Dispersion correction -0.027590383 Eh

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