GENERAL INFO

Title: Methoprene_CONF618_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349583
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 C14 1.405389
O1 C7 1.430858
O2 C20 1.442495
O2 C19 1.332901
O3 C19 1.212311
C4 H24 1.094785
C4 C6 1.524156
C4 H23 1.092328
C4 C5 1.525397
C5 C7 1.536371
C5 H25 1.096137
C5 H26 1.095108
C6 H28 1.096582
C6 H27 1.095456
C6 C8 1.529210
C7 C10 1.527947
C7 C11 1.524179
C8 H29 1.096191
C8 C9 1.540441
C8 C12 1.525371
C9 H31 1.096078
C9 H30 1.092342
C9 C13 1.491367
C10 H32 1.092215
C10 H33 1.091666
C10 H34 1.090335
C11 H36 1.092352
C11 H37 1.089425
C11 H35 1.091856
C12 H38 1.092203
C12 H40 1.091714
C12 H39 1.091916
C13 H41 1.085738
C13 C15 1.337620
C14 H42 1.091132
C14 H43 1.095079
C14 H44 1.095132
C15 C16 1.461301
C15 H45 1.086971
C16 C18 1.350795
C16 C17 1.495324
C17 H46 1.082527
C17 H47 1.091833
C17 H48 1.091777
C18 H49 1.084274
C18 C19 1.466810
C20 C22 1.516736
C20 C21 1.513919
C20 H50 1.092543
C21 H52 1.090684
C21 H51 1.090180
C21 H53 1.091448
C22 H55 1.090712
C22 H54 1.091554
C22 H56 1.090013

Solvation input

CPCM Dielectric -0.02345610Eh

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 -970.28694720 Eh
Nuclear Repulsion 1837.38242227 Eh
Electronic Energy -2807.66936946 Eh
One Electron Energy -4967.20324902 Eh
Two Electron Energy 2159.53387956 Eh
Potential Energy -1935.88296079 Eh
Kinetic Energy 965.59601359 Eh
Virial Ratio 2.00485807
Dispersion correction -0.025087307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.06786 16.50825 -1.55961
y 8.14592 -8.09315 0.05277
z 0.95323 -1.63771 -0.68448
μ [Debye] 4.33127

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2869472 Eh
Final Single Point Energy -970.3120345
CPCM Dielectric -0.0234561 Eh
Nuclear Repulsion 1837.38242227 Eh
Dispersion correction -0.025087307 Eh

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