GENERAL INFO

Title: Methoprene_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349511
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 1.408272
O1 C7 1.430626
O2 C19 1.333783
O2 C20 1.444720
O3 C19 1.215630
C4 H23 1.090225
C4 H24 1.093137
C4 C5 1.525620
C4 C6 1.526176
C5 C7 1.531671
C5 H25 1.095976
C5 H26 1.093442
C6 H28 1.096480
C6 H27 1.095166
C6 C8 1.533741
C7 C10 1.527325
C7 C11 1.527184
C8 H29 1.096783
C8 C9 1.540060
C8 C12 1.524465
C9 H30 1.095988
C9 C13 1.488914
C9 H31 1.094400
C10 H34 1.091036
C10 H32 1.091813
C10 H33 1.090537
C11 H36 1.091070
C11 H35 1.091004
C11 H37 1.090747
C12 H38 1.091015
C12 H39 1.092724
C12 H40 1.091600
C13 H41 1.086342
C13 C15 1.338325
C14 H43 1.095089
C14 H42 1.090815
C14 H44 1.094595
C15 H45 1.086482
C15 C16 1.460064
C16 C17 1.495868
C16 C18 1.352252
C17 H48 1.082463
C17 H46 1.090582
C17 H47 1.092406
C18 C19 1.464457
C18 H49 1.084299
C20 C21 1.513088
C20 H50 1.092278
C20 C22 1.516164
C21 H51 1.091217
C21 H52 1.089580
C21 H53 1.090363
C22 H54 1.089592
C22 H55 1.091230
C22 H56 1.090221

Solvation input

CPCM Dielectric -0.02795291Eh

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 -970.27348108 Eh
Nuclear Repulsion 1914.71190112 Eh
Electronic Energy -2884.98538220 Eh
One Electron Energy -5123.13255483 Eh
Two Electron Energy 2238.14717263 Eh
Potential Energy -1935.87950778 Eh
Kinetic Energy 965.60602671 Eh
Virial Ratio 2.00483370
Dispersion correction -0.027808414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.91806 13.88720 -1.03086
y 6.19410 -6.06087 0.13322
z 2.03598 -1.66217 0.37381
μ [Debye] 2.80769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27348108 Eh
Final Single Point Energy -970.30128949
CPCM Dielectric -0.02795291 Eh
Nuclear Repulsion 1914.71190112 Eh
Dispersion correction -0.027808414 Eh

Report data Creative Commons License
This HTML file Creative Commons License