GENERAL INFO

Title: coumoxystrobin_CONF474_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422718
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 1.354355
O1 C14 1.355497
O2 C18 1.345358
O2 C21 1.416693
O3 C14 1.212602
O4 C29 1.329466
O4 C31 1.425620
O5 C30 1.324560
O5 C32 1.426109
O6 C29 1.215696
C7 H33 1.089325
C7 C8 1.503420
C7 H34 1.092776
C7 C9 1.533407
C8 C10 1.359983
C8 C14 1.453742
C9 H35 1.093042
C9 H36 1.092847
C9 C12 1.527576
C10 C11 1.447251
C10 C15 1.493310
C11 C13 1.393684
C11 C16 1.398251
C12 C20 1.523064
C12 H38 1.092933
C12 H37 1.094253
C13 C17 1.381729
C15 H41 1.091266
C15 H39 1.084465
C15 H40 1.091443
C16 H42 1.081095
C16 C19 1.379411
C17 C18 1.389344
C17 H43 1.083200
C18 C19 1.398484
C19 H44 1.080101
C20 H45 1.091281
C20 H47 1.092214
C20 H46 1.087730
C21 H49 1.094311
C21 H48 1.090963
C21 C22 1.509829
C22 C24 1.392651
C22 C23 1.401102
C23 C26 1.481014
C23 C25 1.395709
C24 H50 1.083814
C24 C27 1.385498
C25 H51 1.082820
C25 C28 1.385156
C26 C30 1.345707
C26 C29 1.461792
C27 C28 1.386782
C27 H52 1.081976
C28 H53 1.082076
C30 H54 1.087014
C31 H57 1.089803
C31 H55 1.085481
C31 H56 1.089196
C32 H58 1.091015
C32 H60 1.090746
C32 H59 1.086189

Solvation input

CPCM Dielectric -0.05609730Eh

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 -1459.12152570 Eh
Nuclear Repulsion 3387.80604229 Eh
Electronic Energy -4846.92756798 Eh
One Electron Energy -8726.67850623 Eh
Two Electron Energy 3879.75093825 Eh
Potential Energy -2911.97128030 Eh
Kinetic Energy 1452.84975460 Eh
Virial Ratio 2.00431688
Dispersion correction -0.038367821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.42862 -22.04436 -0.61574
y -1.30338 4.06560 2.76222
z -18.42426 15.28763 -3.13663
μ [Debye] 10.73814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1215257 Eh
Final Single Point Energy -1459.15989352
CPCM Dielectric -0.0560973 Eh
Nuclear Repulsion 3387.80604229 Eh
Dispersion correction -0.038367821 Eh

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