GENERAL INFO

Title: coumoxystrobin_CONF133_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422832
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 1.356062
O1 C13 1.354016
O2 C18 1.343618
O2 C21 1.414424
O3 C14 1.213356
O4 C31 1.426281
O4 C29 1.327775
O5 C30 1.322952
O5 C32 1.427419
O6 C29 1.216202
C7 C9 1.530531
C7 H34 1.090965
C7 H33 1.090868
C7 C8 1.501514
C8 C14 1.450929
C8 C10 1.360309
C9 H35 1.094357
C9 C12 1.524963
C9 H36 1.093796
C10 C11 1.444835
C10 C15 1.493635
C11 C16 1.402670
C11 C13 1.389533
C12 C20 1.522112
C12 H37 1.094281
C12 H38 1.092931
C13 C17 1.387491
C15 H40 1.091454
C15 H39 1.092409
C15 H41 1.085177
C16 H42 1.081202
C16 C19 1.373119
C17 H43 1.081600
C17 C18 1.386237
C18 C19 1.401787
C19 H44 1.082342
C20 H47 1.090905
C20 H46 1.090879
C20 H45 1.092024
C21 H49 1.091019
C21 C22 1.512049
C21 H48 1.094898
C22 C23 1.400199
C22 C24 1.395402
C23 C26 1.482520
C23 C25 1.398054
C24 H50 1.083872
C24 C27 1.383711
C25 H51 1.083233
C25 C28 1.383550
C26 C30 1.344603
C26 C29 1.466405
C27 C28 1.387990
C27 H52 1.082130
C28 H53 1.082178
C30 H54 1.087345
C31 H57 1.090966
C31 H56 1.086876
C31 H55 1.090026
C32 H58 1.086379
C32 H59 1.090499
C32 H60 1.090748

Solvation input

CPCM Dielectric -0.05607881Eh

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 -1459.12328594 Eh
Nuclear Repulsion 3348.10336466 Eh
Electronic Energy -4807.22665060 Eh
One Electron Energy -8648.13532096 Eh
Two Electron Energy 3840.90867037 Eh
Potential Energy -2911.95107794 Eh
Kinetic Energy 1452.82779200 Eh
Virial Ratio 2.00433327
Dispersion correction -0.036287497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.47875 -29.15862 -1.67986
y -0.97101 -1.50594 -2.47695
z 11.98407 -11.78432 0.19975
μ [Debye] 7.62417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12328594 Eh
Final Single Point Energy -1459.15957344
CPCM Dielectric -0.05607881 Eh
Nuclear Repulsion 3348.10336466 Eh
Dispersion correction -0.036287497 Eh

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