GENERAL INFO

Title: coumoxystrobin_CONF298_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422773
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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 1.355726
O1 C13 1.354870
O2 C18 1.345552
O2 C21 1.417326
O3 C14 1.212606
O4 C29 1.329399
O4 C31 1.425586
O5 C32 1.425207
O5 C30 1.324312
O6 C29 1.216050
C7 C9 1.533547
C7 H34 1.089695
C7 H33 1.091467
C7 C8 1.502621
C8 C10 1.360241
C8 C14 1.454309
C9 H36 1.093858
C9 H35 1.093772
C9 C12 1.522803
C10 C11 1.446822
C10 C15 1.494121
C11 C16 1.397646
C11 C13 1.393428
C12 C20 1.521242
C12 H38 1.093655
C12 H37 1.094160
C13 C17 1.381784
C15 H40 1.091110
C15 H41 1.084262
C15 H39 1.091491
C16 H42 1.080983
C16 C19 1.378682
C17 H43 1.083118
C17 C18 1.389445
C18 C19 1.398225
C19 H44 1.080242
C20 H46 1.090723
C20 H47 1.091540
C20 H45 1.091769
C21 H49 1.094355
C21 H48 1.090913
C21 C22 1.510215
C22 C24 1.393120
C22 C23 1.401183
C23 C25 1.395749
C23 C26 1.481158
C24 C27 1.385272
C24 H50 1.083846
C25 C28 1.385055
C25 H51 1.082750
C26 C29 1.462240
C26 C30 1.346091
C27 H52 1.082072
C27 C28 1.386898
C28 H53 1.081966
C30 H54 1.087364
C31 H56 1.089895
C31 H57 1.086453
C31 H55 1.089965
C32 H59 1.086547
C32 H60 1.091130
C32 H58 1.091022

Solvation input

CPCM Dielectric -0.05630998Eh

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 -1459.12439731 Eh
Nuclear Repulsion 3347.55497630 Eh
Electronic Energy -4806.67937361 Eh
One Electron Energy -8646.32261991 Eh
Two Electron Energy 3839.64324630 Eh
Potential Energy -2911.96117747 Eh
Kinetic Energy 1452.83678016 Eh
Virial Ratio 2.00432782
Dispersion correction -0.036607123 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.34458 -29.92954 -0.58495
y 9.79046 -6.27176 3.51869
z -5.96873 3.65708 -2.31164
μ [Debye] 10.80401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12439731 Eh
Final Single Point Energy -1459.16100443
CPCM Dielectric -0.05630998 Eh
Nuclear Repulsion 3347.5549763 Eh
Dispersion correction -0.036607123 Eh

Report data Creative Commons License
This HTML file Creative Commons License