GENERAL INFO

Title: coumoxystrobin_CONF187_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422805
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 C13 1.353793
O1 C14 1.356246
O2 C21 1.415733
O2 C18 1.343939
O3 C14 1.213106
O4 C29 1.329338
O4 C31 1.425927
O5 C30 1.323540
O5 C32 1.426270
O6 C29 1.216402
C7 H34 1.089954
C7 C8 1.501124
C7 H33 1.091514
C7 C9 1.530374
C8 C14 1.449952
C8 C10 1.360513
C9 H36 1.094913
C9 H35 1.093465
C9 C12 1.524719
C10 C15 1.493038
C10 C11 1.444710
C11 C16 1.403405
C11 C13 1.388914
C12 H37 1.092963
C12 H38 1.094308
C12 C20 1.521936
C13 C17 1.387612
C15 H41 1.085243
C15 H39 1.091229
C15 H40 1.091712
C16 H42 1.081063
C16 C19 1.372869
C17 H43 1.081193
C17 C18 1.385596
C18 C19 1.402479
C19 H44 1.082150
C20 H46 1.092010
C20 H47 1.090774
C20 H45 1.090680
C21 H48 1.091060
C21 C22 1.510713
C21 H49 1.094802
C22 C24 1.393089
C22 C23 1.401223
C23 C26 1.481635
C23 C25 1.396286
C24 C27 1.384785
C24 H50 1.083937
C25 H51 1.082878
C25 C28 1.385235
C26 C30 1.347012
C26 C29 1.462209
C27 H52 1.081991
C27 C28 1.386942
C28 H53 1.081971
C30 H54 1.087028
C31 H55 1.086285
C31 H56 1.089915
C31 H57 1.089884
C32 H60 1.090893
C32 H59 1.090910
C32 H58 1.086718

Solvation input

CPCM Dielectric -0.05624602Eh

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 -1459.12438233 Eh
Nuclear Repulsion 3355.92701063 Eh
Electronic Energy -4815.05139297 Eh
One Electron Energy -8663.12247422 Eh
Two Electron Energy 3848.07108125 Eh
Potential Energy -2911.96609206 Eh
Kinetic Energy 1452.84170973 Eh
Virial Ratio 2.00432440
Dispersion correction -0.036619677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.34509 -30.56182 -0.21673
y -14.73198 13.98932 -0.74266
z 5.32840 -3.49055 1.83785
μ [Debye] 5.06845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12438233 Eh
Final Single Point Energy -1459.16100201
CPCM Dielectric -0.05624602 Eh
Nuclear Repulsion 3355.92701063 Eh
Dispersion correction -0.036619677 Eh

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