GENERAL INFO

Title: Acequinocyl_CONF174_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345127
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 1.366828
O1 C27 1.357354
O2 C18 1.214670
O3 C22 1.213863
O4 C27 1.200778
C5 H30 1.093605
C5 C6 1.526709
C5 H29 1.094384
C5 C7 1.531001
C6 H32 1.094673
C6 H31 1.095651
C6 C8 1.522778
C7 C9 1.525738
C7 H33 1.093490
C7 H34 1.094436
C8 H36 1.095669
C8 H35 1.094658
C8 C10 1.523714
C9 H37 1.093870
C9 H38 1.091484
C9 C11 1.523318
C10 H40 1.095651
C10 H39 1.096067
C10 C12 1.524175
C11 H41 1.092719
C11 H42 1.091401
C11 C13 1.536244
C12 C14 1.525419
C12 H43 1.094783
C12 H44 1.095274
C13 C15 1.496912
C13 H46 1.091725
C13 H45 1.089728
C14 H48 1.095628
C14 H47 1.094868
C14 C16 1.523719
C15 C18 1.488490
C15 C17 1.339706
C16 H49 1.095558
C16 C21 1.521016
C16 H50 1.092839
C17 C22 1.483314
C18 C19 1.480882
C19 C20 1.396016
C19 C23 1.388477
C20 C22 1.471572
C20 C24 1.388654
C21 H52 1.091694
C21 H53 1.091915
C21 H51 1.091192
C23 C25 1.387137
C23 H54 1.081321
C24 C26 1.386166
C24 H55 1.081537
C25 H56 1.081490
C25 C26 1.387986
C26 H57 1.081479
C27 C28 1.487797
C28 H59 1.088429
C28 H60 1.092106
C28 H58 1.086001

Solvation input

CPCM Dielectric -0.03256184Eh

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 -1234.88224666 Eh
Nuclear Repulsion 2843.66628700 Eh
Electronic Energy -4078.54853366 Eh
One Electron Energy -7334.05965414 Eh
Two Electron Energy 3255.51112048 Eh
Potential Energy -2464.18081289 Eh
Kinetic Energy 1229.29856623 Eh
Virial Ratio 2.00454217
Dispersion correction -0.037116022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.22572 14.45913 0.23341
y -9.54463 9.73510 0.19047
z 28.21649 -28.47974 -0.26325
μ [Debye] 1.01691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88224666 Eh
Final Single Point Energy -1234.91936269
CPCM Dielectric -0.03256184 Eh
Nuclear Repulsion 2843.666287 Eh
Dispersion correction -0.037116022 Eh

Report data Creative Commons License
This HTML file Creative Commons License