GENERAL INFO

Title: Methoprene_CONF325_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349475
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 1.430033
O1 C14 1.408982
O2 C20 1.443985
O2 C19 1.334329
O3 C19 1.214960
C4 C5 1.523905
C4 C6 1.523325
C4 H24 1.094458
C4 H23 1.092412
C5 H25 1.095656
C5 H26 1.094484
C5 C7 1.535384
C6 H27 1.095022
C6 H28 1.096409
C6 C8 1.528561
C7 C10 1.527675
C7 C11 1.523946
C8 H29 1.095802
C8 C9 1.541675
C8 C12 1.524875
C9 H30 1.091930
C9 H31 1.095150
C9 C13 1.492544
C10 H32 1.091360
C10 H33 1.090768
C10 H34 1.091955
C11 H37 1.091810
C11 H35 1.091162
C11 H36 1.090288
C12 H39 1.092186
C12 H38 1.091502
C12 H40 1.091463
C13 H41 1.086702
C13 C15 1.336230
C14 H44 1.094842
C14 H42 1.090883
C14 H43 1.094975
C15 H45 1.087573
C15 C16 1.467975
C16 C18 1.348713
C16 C17 1.495685
C17 H46 1.082498
C17 H48 1.093795
C17 H47 1.091435
C18 H49 1.083624
C18 C19 1.464368
C20 C21 1.513099
C20 H50 1.092138
C20 C22 1.516729
C21 H52 1.089606
C21 H53 1.090406
C21 H51 1.091268
C22 H56 1.091267
C22 H54 1.090277
C22 H55 1.089749

Solvation input

CPCM Dielectric -0.02814609Eh

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 -970.27156625 Eh
Nuclear Repulsion 1886.85686281 Eh
Electronic Energy -2857.12842906 Eh
One Electron Energy -5066.23620490 Eh
Two Electron Energy 2209.10777584 Eh
Potential Energy -1935.87168607 Eh
Kinetic Energy 965.60011982 Eh
Virial Ratio 2.00483787
Dispersion correction -0.027141183 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.39196 12.64288 -0.74908
y 3.97096 -4.36152 -0.39056
z 8.65162 -7.23460 1.41701
μ [Debye] 4.19327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.27156625 Eh
Final Single Point Energy -970.29870743
CPCM Dielectric -0.02814609 Eh
Nuclear Repulsion 1886.85686281 Eh
Dispersion correction -0.027141183 Eh

Report data Creative Commons License
This HTML file Creative Commons License