GENERAL INFO

Title: coumoxystrobin_CONF940_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422687
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 1.357046
O1 C13 1.353753
O2 C18 1.341299
O2 C21 1.428098
O3 C14 1.212931
O4 C31 1.426944
O4 C29 1.327145
O5 C30 1.322372
O5 C32 1.427653
O6 C29 1.215644
C7 H33 1.091261
C7 C8 1.502071
C7 H34 1.090897
C7 C9 1.529668
C8 C10 1.360512
C8 C14 1.450133
C9 C12 1.522405
C9 H35 1.094436
C9 H36 1.094861
C10 C15 1.493203
C10 C11 1.445369
C11 C13 1.389449
C11 C16 1.403909
C12 C20 1.520797
C12 H38 1.094187
C12 H37 1.094026
C13 C17 1.388442
C15 H41 1.091225
C15 H40 1.085119
C15 H39 1.091344
C16 H42 1.081242
C16 C19 1.372636
C17 C18 1.386901
C17 H43 1.081537
C18 C19 1.403889
C19 H44 1.082106
C20 H46 1.090680
C20 H45 1.091632
C20 H47 1.091579
C21 C22 1.499162
C21 H48 1.094106
C21 H49 1.093289
C22 C24 1.391982
C22 C23 1.400030
C23 C26 1.482409
C23 C25 1.394350
C24 C27 1.385715
C24 H50 1.083565
C25 C28 1.385751
C25 H51 1.082784
C26 C30 1.346288
C26 C29 1.464806
C27 C28 1.387618
C27 H52 1.081937
C28 H53 1.082108
C30 H54 1.087333
C31 H57 1.086216
C31 H55 1.090170
C31 H56 1.089959
C32 H60 1.086404
C32 H59 1.090432
C32 H58 1.090714

Solvation input

CPCM Dielectric -0.05760320Eh

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 -1459.12788685 Eh
Nuclear Repulsion 3125.19233892 Eh
Electronic Energy -4584.32022577 Eh
One Electron Energy -8201.96791732 Eh
Two Electron Energy 3617.64769156 Eh
Potential Energy -2911.95210437 Eh
Kinetic Energy 1452.82421752 Eh
Virial Ratio 2.00433891
Dispersion correction -0.029843360 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.41590 -30.37566 -1.95976
y -5.27212 6.44775 1.17563
z 15.73318 -14.78032 0.95285
μ [Debye] 6.29356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12788685 Eh
Final Single Point Energy -1459.15773021
CPCM Dielectric -0.0576032 Eh
Nuclear Repulsion 3125.19233892 Eh
Dispersion correction -0.029843360 Eh

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