GENERAL INFO

Title: Methoprene_CONF616_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349408
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 1.408941
O1 C7 1.433518
O2 C20 1.445002
O2 C19 1.334076
O3 C19 1.214851
C4 H24 1.092164
C4 C6 1.525051
C4 H23 1.094267
C4 C5 1.524502
C5 H25 1.095622
C5 C7 1.534389
C5 H26 1.095529
C6 C8 1.528774
C6 H28 1.095130
C6 H27 1.096358
C7 C11 1.526427
C7 C10 1.526753
C8 H29 1.097315
C8 C12 1.524090
C8 C9 1.536058
C9 H30 1.094278
C9 C13 1.490006
C9 H31 1.096128
C10 H32 1.091171
C10 H34 1.090006
C10 H33 1.091925
C11 H35 1.092052
C11 H36 1.090054
C11 H37 1.091136
C12 H40 1.091211
C12 H38 1.090202
C12 H39 1.093072
C13 H41 1.086795
C13 C15 1.337517
C14 H43 1.090475
C14 H44 1.094412
C14 H42 1.094238
C15 H45 1.086535
C15 C16 1.461254
C16 C18 1.351464
C16 C17 1.495541
C17 H46 1.091186
C17 H48 1.082175
C17 H47 1.091307
C18 H49 1.084205
C18 C19 1.465241
C20 C21 1.516584
C20 H50 1.092046
C20 C22 1.513138
C21 H53 1.089759
C21 H52 1.090214
C21 H51 1.091208
C22 H54 1.090316
C22 H56 1.089642
C22 H55 1.091285

Solvation input

CPCM Dielectric -0.02909676Eh

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 -970.27509568 Eh
Nuclear Repulsion 1702.15460373 Eh
Electronic Energy -2672.42969941 Eh
One Electron Energy -4696.78765830 Eh
Two Electron Energy 2024.35795889 Eh
Potential Energy -1935.87500569 Eh
Kinetic Energy 965.59991000 Eh
Virial Ratio 2.00484174
Dispersion correction -0.023043869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.60979 24.63915 -0.97065
y 8.37837 -8.10361 0.27476
z 2.87545 -2.72612 0.14933
μ [Debye] 2.59207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27509568 Eh
Final Single Point Energy -970.29813955
CPCM Dielectric -0.02909676 Eh
Nuclear Repulsion 1702.15460373 Eh
Dispersion correction -0.023043869 Eh

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