GENERAL INFO

Title: Methoprene_CONF451_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349440
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 1.408701
O1 C7 1.430399
O2 C20 1.444458
O2 C19 1.333447
O3 C19 1.214818
C4 H23 1.093192
C4 H24 1.094820
C4 C6 1.524401
C4 C5 1.523967
C5 H25 1.094517
C5 C7 1.536655
C5 H26 1.095094
C6 C8 1.529656
C6 H27 1.095343
C6 H28 1.095756
C7 C10 1.524518
C7 C11 1.527813
C8 C12 1.523759
C8 H29 1.095987
C8 C9 1.539477
C9 C13 1.490713
C9 H31 1.093090
C9 H30 1.094609
C10 H33 1.089952
C10 H32 1.090772
C10 H34 1.091689
C11 H35 1.091954
C11 H37 1.090658
C11 H36 1.091245
C12 H39 1.091802
C12 H40 1.091360
C12 H38 1.092222
C13 H41 1.086128
C13 C15 1.337745
C14 H43 1.094656
C14 H44 1.094519
C14 H42 1.090583
C15 C16 1.460726
C15 H45 1.086644
C16 C17 1.494773
C16 C18 1.351281
C17 H46 1.082402
C17 H48 1.091359
C17 H47 1.091383
C18 C19 1.464896
C18 H49 1.084153
C20 C21 1.516137
C20 C22 1.513352
C20 H50 1.092175
C21 H51 1.089730
C21 H52 1.091203
C21 H53 1.090236
C22 H54 1.090240
C22 H56 1.089601
C22 H55 1.091132

Solvation input

CPCM Dielectric -0.02901613Eh

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 -970.27503255 Eh
Nuclear Repulsion 1765.35438073 Eh
Electronic Energy -2735.62941327 Eh
One Electron Energy -4823.11015765 Eh
Two Electron Energy 2087.48074437 Eh
Potential Energy -1935.87998305 Eh
Kinetic Energy 965.60495050 Eh
Virial Ratio 2.00483643
Dispersion correction -0.024265282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.79198 19.84637 -0.94560
y 5.24690 -5.77922 -0.53231
z 3.62828 -3.26273 0.36555
μ [Debye] 2.91050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27503255 Eh
Final Single Point Energy -970.29929783
CPCM Dielectric -0.02901613 Eh
Nuclear Repulsion 1765.35438073 Eh
Dispersion correction -0.024265282 Eh

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