GENERAL INFO

Title: Acequinocyl_CONF240_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345106
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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 C17 1.366534
O1 C27 1.357415
O2 C18 1.214786
O3 C22 1.213601
O4 C27 1.201173
C5 H29 1.095092
C5 C6 1.523087
C5 H30 1.094626
C5 C7 1.522513
C6 C8 1.522452
C6 H31 1.095207
C6 H32 1.095433
C7 H34 1.095569
C7 C9 1.523559
C7 H33 1.094646
C8 H36 1.095825
C8 H35 1.095351
C8 C10 1.522547
C9 H38 1.093813
C9 H37 1.094212
C9 C11 1.523861
C10 C12 1.522964
C10 H39 1.095524
C10 H40 1.095411
C11 H41 1.093142
C11 C13 1.537034
C11 H42 1.091289
C12 H44 1.095428
C12 C14 1.522741
C12 H43 1.095482
C13 C15 1.496023
C13 H46 1.091690
C13 H45 1.088548
C14 C16 1.523038
C14 H48 1.095565
C14 H47 1.095537
C15 C17 1.339314
C15 C18 1.488457
C16 H50 1.094275
C16 C21 1.521218
C16 H49 1.094243
C17 C22 1.483180
C18 C19 1.480570
C19 C23 1.388689
C19 C20 1.396091
C20 C22 1.472825
C20 C24 1.389041
C21 H53 1.091802
C21 H51 1.090814
C21 H52 1.091752
C23 H54 1.081436
C23 C25 1.386884
C24 H55 1.081620
C24 C26 1.386388
C25 H56 1.081517
C25 C26 1.388281
C26 H57 1.081579
C27 C28 1.488363
C28 H58 1.088604
C28 H60 1.086646
C28 H59 1.092601

Solvation input

CPCM Dielectric -0.03332176Eh

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 -1234.88667724 Eh
Nuclear Repulsion 2550.92682607 Eh
Electronic Energy -3785.81350331 Eh
One Electron Energy -6747.80710094 Eh
Two Electron Energy 2961.99359763 Eh
Potential Energy -2464.18680701 Eh
Kinetic Energy 1229.30012977 Eh
Virial Ratio 2.00454449
Dispersion correction -0.029752031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -42.26364 42.63633 0.37269
y -43.49289 43.35304 -0.13985
z 51.55470 -51.71144 -0.15674
μ [Debye] 1.08740

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88667724 Eh
Final Single Point Energy -1234.91642927
CPCM Dielectric -0.03332176 Eh
Nuclear Repulsion 2550.92682607 Eh
Dispersion correction -0.029752031 Eh

Report data Creative Commons License
This HTML file Creative Commons License