GENERAL INFO

Title: Methoprene_CONF98_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349556
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 1.427215
O1 C14 1.404330
O2 C19 1.333293
O2 C20 1.441665
O3 C19 1.212449
C4 H23 1.093277
C4 C5 1.524446
C4 C6 1.526149
C4 H24 1.092611
C5 C7 1.533806
C5 H26 1.093537
C5 H25 1.096655
C6 H27 1.095801
C6 H28 1.096116
C6 C8 1.531147
C7 C10 1.528753
C7 C11 1.527520
C8 C12 1.526017
C8 H29 1.096521
C8 C9 1.541394
C9 H31 1.094400
C9 C13 1.490684
C9 H30 1.096930
C10 H33 1.091524
C10 H32 1.091285
C10 H34 1.092210
C11 H37 1.091790
C11 H35 1.091371
C11 H36 1.090792
C12 H39 1.093086
C12 H38 1.091761
C12 H40 1.091687
C13 H41 1.086585
C13 C15 1.337164
C14 H44 1.095378
C14 H43 1.091223
C14 H42 1.095348
C15 H45 1.086617
C15 C16 1.460239
C16 C17 1.495787
C16 C18 1.351108
C17 H48 1.082592
C17 H46 1.091595
C17 H47 1.092530
C18 C19 1.466367
C18 H49 1.084269
C20 H50 1.092734
C20 C21 1.516854
C20 C22 1.513645
C21 H53 1.091623
C21 H52 1.090082
C21 H51 1.090700
C22 H54 1.091601
C22 H56 1.090869
C22 H55 1.090111

Solvation input

CPCM Dielectric -0.02227575Eh

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 -970.28460240 Eh
Nuclear Repulsion 1900.63491616 Eh
Electronic Energy -2870.91951856 Eh
One Electron Energy -5093.76265428 Eh
Two Electron Energy 2222.84313572 Eh
Potential Energy -1935.88292518 Eh
Kinetic Energy 965.59832278 Eh
Virial Ratio 2.00485324
Dispersion correction -0.028020162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.55442 12.41801 -0.13642
y 6.17108 -6.41641 -0.24533
z 3.16603 -2.74112 0.42491
μ [Debye] 1.29444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2846024 Eh
Final Single Point Energy -970.31262256
CPCM Dielectric -0.02227575 Eh
Nuclear Repulsion 1900.63491616 Eh
Dispersion correction -0.028020162 Eh

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