GENERAL INFO

Title: coumoxystrobin_CONF938_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422689
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 1.357071
O1 C13 1.353886
O2 C18 1.341096
O2 C21 1.428165
O3 C14 1.213082
O4 C31 1.426993
O4 C29 1.326685
O5 C30 1.322378
O5 C32 1.428524
O6 C29 1.215800
C7 H33 1.091330
C7 C8 1.502292
C7 H34 1.090958
C7 C9 1.529655
C8 C10 1.360505
C8 C14 1.449887
C9 C12 1.522330
C9 H35 1.094527
C9 H36 1.094923
C10 C15 1.493225
C10 C11 1.445148
C11 C13 1.389500
C11 C16 1.403945
C12 C20 1.521357
C12 H38 1.094445
C12 H37 1.094261
C13 C17 1.388652
C15 H41 1.091389
C15 H40 1.085172
C15 H39 1.091290
C16 H42 1.081241
C16 C19 1.372406
C17 C18 1.386873
C17 H43 1.081664
C18 C19 1.403854
C19 H44 1.082139
C20 H46 1.090684
C20 H45 1.091936
C20 H47 1.091908
C21 C22 1.499331
C21 H48 1.094171
C21 H49 1.093407
C22 C24 1.392012
C22 C23 1.400194
C23 C26 1.482568
C23 C25 1.394397
C24 C27 1.385794
C24 H50 1.083713
C25 C28 1.386019
C25 H51 1.082979
C26 C30 1.346259
C26 C29 1.464524
C27 C28 1.387751
C27 H52 1.082044
C28 H53 1.082178
C30 H54 1.087270
C31 H55 1.086319
C31 H56 1.090296
C31 H57 1.089954
C32 H59 1.086705
C32 H58 1.090656
C32 H60 1.090791

Solvation input

CPCM Dielectric -0.05766698Eh

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 -1459.12786423 Eh
Nuclear Repulsion 3123.30361207 Eh
Electronic Energy -4582.43147630 Eh
One Electron Energy -8198.14680706 Eh
Two Electron Energy 3615.71533075 Eh
Potential Energy -2911.94450896 Eh
Kinetic Energy 1452.81664473 Eh
Virial Ratio 2.00434413
Dispersion correction -0.029835341 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.69273 -30.61180 -1.91907
y -4.95086 6.12637 1.17552
z 15.53142 -14.61485 0.91658
μ [Debye] 6.17651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12786423 Eh
Final Single Point Energy -1459.15769957
CPCM Dielectric -0.05766698 Eh
Nuclear Repulsion 3123.30361207 Eh
Dispersion correction -0.029835341 Eh

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