GENERAL INFO

Title: Methoprene_CONF713_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349391
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 1.408661
O1 C7 1.433736
O2 C20 1.444890
O2 C19 1.333687
O3 C19 1.214963
C4 H23 1.092323
C4 H24 1.093905
C4 C5 1.523728
C4 C6 1.523928
C5 C7 1.533994
C5 H25 1.095730
C5 H26 1.095330
C6 H28 1.095882
C6 H27 1.095256
C6 C8 1.528656
C7 C10 1.526759
C7 C11 1.526121
C8 C9 1.541844
C8 H29 1.095805
C8 C12 1.524753
C9 C13 1.491138
C9 H30 1.091757
C9 H31 1.094860
C10 H32 1.091214
C10 H34 1.090083
C10 H33 1.091844
C11 H36 1.092093
C11 H37 1.089917
C11 H35 1.091117
C12 H40 1.091613
C12 H38 1.091309
C12 H39 1.092042
C13 H41 1.085597
C13 C15 1.337901
C14 H44 1.094315
C14 H43 1.094347
C14 H42 1.090439
C15 C16 1.460424
C15 H45 1.086823
C16 C18 1.351540
C16 C17 1.494870
C17 H48 1.091725
C17 H47 1.082021
C17 H46 1.090935
C18 H49 1.084103
C18 C19 1.464206
C20 C22 1.516261
C20 C21 1.513283
C20 H50 1.092139
C21 H52 1.090210
C21 H51 1.089765
C21 H53 1.091102
C22 H55 1.090280
C22 H54 1.091112
C22 H56 1.089636

Solvation input

CPCM Dielectric -0.02958519Eh

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 -970.27378901 Eh
Nuclear Repulsion 1853.55286235 Eh
Electronic Energy -2823.82665136 Eh
One Electron Energy -4999.60967445 Eh
Two Electron Energy 2175.78302309 Eh
Potential Energy -1935.88591081 Eh
Kinetic Energy 965.61212179 Eh
Virial Ratio 2.00482768
Dispersion correction -0.025490527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.23437 13.34599 -0.88839
y 9.63256 -8.96210 0.67046
z 0.49381 -1.66212 -1.16831
μ [Debye] 4.10145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27378901 Eh
Final Single Point Energy -970.29927954
CPCM Dielectric -0.02958519 Eh
Nuclear Repulsion 1853.55286235 Eh
Dispersion correction -0.025490527 Eh

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