GENERAL INFO

Title: coumoxystrobin_CONF337_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422750
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 1.353604
O1 C14 1.356057
O2 C21 1.415813
O2 C18 1.343734
O3 C14 1.213099
O4 C29 1.329748
O4 C31 1.426722
O5 C30 1.324883
O5 C32 1.425812
O6 C29 1.215862
C7 H34 1.089684
C7 H33 1.091223
C7 C8 1.500748
C7 C9 1.530602
C8 C14 1.449852
C8 C10 1.360554
C9 C12 1.524556
C9 H36 1.094951
C9 H35 1.093549
C10 C15 1.493091
C10 C11 1.444349
C11 C16 1.403554
C11 C13 1.388908
C12 H38 1.094179
C12 H37 1.093010
C12 C20 1.521908
C13 C17 1.387366
C15 H40 1.085363
C15 H41 1.091189
C15 H39 1.091843
C16 H42 1.081129
C16 C19 1.372712
C17 C18 1.385204
C17 H43 1.081072
C18 C19 1.402601
C19 H44 1.082077
C20 H46 1.090660
C20 H47 1.091973
C20 H45 1.090644
C21 H48 1.090878
C21 H49 1.094808
C21 C22 1.511265
C22 C24 1.393389
C22 C23 1.400720
C23 C26 1.481348
C23 C25 1.395785
C24 H50 1.083902
C24 C27 1.384518
C25 H51 1.082721
C25 C28 1.384898
C26 C30 1.347615
C26 C29 1.460403
C27 H52 1.081954
C27 C28 1.387007
C28 H53 1.081878
C30 H54 1.086218
C31 H57 1.089719
C31 H56 1.086275
C31 H55 1.089691
C32 H59 1.090954
C32 H58 1.091035
C32 H60 1.086841

Solvation input

CPCM Dielectric -0.05934529Eh

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 -1459.12369033 Eh
Nuclear Repulsion 3368.33026823 Eh
Electronic Energy -4827.45395857 Eh
One Electron Energy -8687.86081426 Eh
Two Electron Energy 3860.40685570 Eh
Potential Energy -2911.97512637 Eh
Kinetic Energy 1452.85143604 Eh
Virial Ratio 2.00431720
Dispersion correction -0.036865989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.95865 -30.96763 0.99102
y -17.91361 16.31998 -1.59363
z 10.06207 -6.60122 3.46086
μ [Debye] 10.00684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12369033 Eh
Final Single Point Energy -1459.16055632
CPCM Dielectric -0.05934529 Eh
Nuclear Repulsion 3368.33026823 Eh
Dispersion correction -0.036865989 Eh

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