GENERAL INFO

Title: Methoprene_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349549
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 1.430227
O1 C14 1.408059
O2 C19 1.333999
O2 C20 1.445127
O3 C19 1.215118
C4 H23 1.092943
C4 C5 1.524379
C4 C6 1.525691
C4 H24 1.092268
C5 C7 1.533128
C5 H26 1.093558
C5 H25 1.096423
C6 H27 1.095503
C6 H28 1.095788
C6 C8 1.530971
C7 C10 1.528329
C7 C11 1.526478
C8 C9 1.540970
C8 H29 1.096238
C8 C12 1.525813
C9 H31 1.094133
C9 C13 1.490427
C9 H30 1.096574
C10 H33 1.091249
C10 H32 1.091102
C10 H34 1.091803
C11 H35 1.091393
C11 H36 1.091069
C11 H37 1.090283
C12 H38 1.092768
C12 H40 1.091427
C12 H39 1.091240
C13 H41 1.086375
C13 C15 1.337548
C14 H44 1.090459
C14 H42 1.094417
C14 H43 1.094523
C15 H45 1.086413
C15 C16 1.460071
C16 C18 1.352137
C16 C17 1.495434
C17 H46 1.082041
C17 H47 1.090907
C17 H48 1.092929
C18 H49 1.083979
C18 C19 1.464345
C20 C21 1.516387
C20 C22 1.513368
C20 H50 1.092216
C21 H51 1.091128
C21 H53 1.089656
C21 H52 1.090273
C22 H54 1.091120
C22 H56 1.090297
C22 H55 1.089737

Solvation input

CPCM Dielectric -0.02821772Eh

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 -970.27190959 Eh
Nuclear Repulsion 1905.92930979 Eh
Electronic Energy -2876.20121938 Eh
One Electron Energy -5104.42803796 Eh
Two Electron Energy 2228.22681858 Eh
Potential Energy -1935.87851218 Eh
Kinetic Energy 965.60660260 Eh
Virial Ratio 2.00483148
Dispersion correction -0.028242758 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.50335 12.32326 -0.18009
y 6.23696 -6.50953 -0.27257
z 3.22164 -2.79629 0.42535
μ [Debye] 1.36325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27190959 Eh
Final Single Point Energy -970.30015234
CPCM Dielectric -0.02821772 Eh
Nuclear Repulsion 1905.92930979 Eh
Dispersion correction -0.028242758 Eh

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