GENERAL INFO

Title: Acequinocyl_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345041
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 1.365907
O1 C27 1.358938
O2 C18 1.214643
O3 C22 1.214001
O4 C27 1.200538
C5 H30 1.093972
C5 C6 1.525786
C5 C7 1.528824
C5 H29 1.095934
C6 H31 1.093628
C6 H32 1.095552
C6 C8 1.523663
C7 H34 1.093138
C7 H33 1.093468
C7 C9 1.528179
C8 H36 1.094325
C8 C10 1.526992
C8 H35 1.095794
C9 H37 1.093617
C9 H38 1.091171
C9 C11 1.523245
C10 H39 1.094536
C10 H40 1.096363
C10 C12 1.525648
C11 H41 1.091469
C11 H42 1.093054
C11 C13 1.539734
C12 H43 1.095751
C12 H44 1.095528
C12 C14 1.522971
C13 H46 1.087627
C13 H45 1.093104
C13 C15 1.501981
C14 C16 1.523054
C14 H47 1.095452
C14 H48 1.095087
C15 C17 1.339264
C15 C18 1.490299
C16 H49 1.094179
C16 H50 1.094729
C16 C21 1.520847
C17 C22 1.482295
C18 C19 1.481774
C19 C23 1.389057
C19 C20 1.395507
C20 C24 1.388908
C20 C22 1.471514
C21 H53 1.092235
C21 H52 1.091791
C21 H51 1.090819
C23 C25 1.386989
C23 H54 1.081232
C24 C26 1.386182
C24 H55 1.081802
C25 C26 1.388073
C25 H56 1.081518
C26 H57 1.081516
C27 C28 1.487651
C28 H59 1.085867
C28 H60 1.089049
C28 H58 1.091672

Solvation input

CPCM Dielectric -0.03266438Eh

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 -1234.88048215 Eh
Nuclear Repulsion 2865.96627844 Eh
Electronic Energy -4100.84676058 Eh
One Electron Energy -7378.47341838 Eh
Two Electron Energy 3277.62665780 Eh
Potential Energy -2464.17186315 Eh
Kinetic Energy 1229.29138100 Eh
Virial Ratio 2.00454660
Dispersion correction -0.038988346 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.60016 13.86815 0.26799
y -7.72503 7.94877 0.22374
z 24.43014 -24.85315 -0.42301
μ [Debye] 1.39409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88048215 Eh
Final Single Point Energy -1234.91947049
CPCM Dielectric -0.03266438 Eh
Nuclear Repulsion 2865.96627844 Eh
Dispersion correction -0.038988346 Eh

Report data Creative Commons License
This HTML file Creative Commons License