GENERAL INFO

Title: Methoprene_CONF599_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349410
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 1.408973
O1 C7 1.433255
O2 C20 1.445082
O2 C19 1.333561
O3 C19 1.215035
C4 H24 1.094350
C4 C6 1.523464
C4 H23 1.091724
C4 C5 1.524661
C5 C7 1.534989
C5 H26 1.094836
C5 H25 1.095893
C6 H28 1.096370
C6 H27 1.095060
C6 C8 1.528497
C7 C10 1.527668
C7 C11 1.524249
C8 H29 1.095758
C8 C9 1.541517
C8 C12 1.524791
C9 C13 1.491076
C9 H31 1.095222
C9 H30 1.091914
C10 H32 1.091926
C10 H33 1.091240
C10 H34 1.089909
C11 H36 1.092253
C11 H37 1.089016
C11 H35 1.091623
C12 H40 1.092063
C12 H39 1.091373
C12 H38 1.091508
C13 C15 1.337930
C13 H41 1.085686
C14 H43 1.090424
C14 H44 1.094261
C14 H42 1.094226
C15 H45 1.086749
C15 C16 1.460451
C16 C18 1.351383
C16 C17 1.495151
C17 H48 1.082093
C17 H46 1.091643
C17 H47 1.091018
C18 C19 1.464195
C18 H49 1.084078
C20 C22 1.515917
C20 C21 1.513502
C20 H50 1.092201
C21 H52 1.090289
C21 H51 1.089732
C21 H53 1.091177
C22 H55 1.090251
C22 H54 1.091149
C22 H56 1.089620

Solvation input

CPCM Dielectric -0.02940848Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -970.27335400 Eh
Nuclear Repulsion 1854.91414916 Eh
Electronic Energy -2825.18750316 Eh
One Electron Energy -5002.39742689 Eh
Two Electron Energy 2177.20992372 Eh
Potential Energy -1935.88759678 Eh
Kinetic Energy 965.61424278 Eh
Virial Ratio 2.00482502
Dispersion correction -0.025566444 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.48858 15.71450 -1.77407
y 8.12581 -7.96531 0.16050
z 1.82363 -2.44975 -0.62612
μ [Debye] 4.79930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.273354 Eh
Final Single Point Energy -970.29892044
CPCM Dielectric -0.02940848 Eh
Nuclear Repulsion 1854.91414916 Eh
Dispersion correction -0.025566444 Eh

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