GENERAL INFO

Title: coumoxystrobin_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422839
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 1.356629
O1 C13 1.354290
O2 C18 1.343152
O2 C21 1.415043
O3 C14 1.212868
O4 C29 1.328389
O4 C31 1.426499
O5 C30 1.322781
O5 C32 1.426239
O6 C29 1.216647
C7 C9 1.530469
C7 C8 1.501493
C7 H34 1.091513
C7 H33 1.090101
C8 C14 1.450276
C8 C10 1.360327
C9 H36 1.093598
C9 C12 1.525062
C9 H35 1.094919
C10 C15 1.492701
C10 C11 1.444894
C11 C16 1.402946
C11 C13 1.389342
C12 H38 1.093036
C12 H37 1.094199
C12 C20 1.522281
C13 C17 1.387271
C15 H40 1.091812
C15 H39 1.085299
C15 H41 1.091187
C16 H42 1.081170
C16 C19 1.373255
C17 C18 1.386308
C17 H43 1.081237
C18 C19 1.402113
C19 H44 1.082110
C20 H45 1.090748
C20 H46 1.092064
C20 H47 1.090683
C21 C22 1.511643
C21 H48 1.094700
C21 H49 1.090845
C22 C23 1.400360
C22 C24 1.394977
C23 C25 1.397431
C23 C26 1.482563
C24 H50 1.083787
C24 C27 1.383660
C25 H51 1.083057
C25 C28 1.383662
C26 C29 1.466699
C26 C30 1.344874
C27 H52 1.081962
C27 C28 1.387668
C28 H53 1.082071
C30 H54 1.087130
C31 H57 1.089312
C31 H55 1.086342
C31 H56 1.090519
C32 H58 1.090373
C32 H60 1.086444
C32 H59 1.090820

Solvation input

CPCM Dielectric -0.05593463Eh

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 -1459.12317381 Eh
Nuclear Repulsion 3361.74559423 Eh
Electronic Energy -4820.86876804 Eh
One Electron Energy -8675.29045993 Eh
Two Electron Energy 3854.42169189 Eh
Potential Energy -2911.96115453 Eh
Kinetic Energy 1452.83798071 Eh
Virial Ratio 2.00432615
Dispersion correction -0.036645891 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.59915 -27.03856 -1.43941
y -9.67109 7.41333 -2.25776
z 13.76585 -15.00312 -1.23727
μ [Debye] 7.49731

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12317381 Eh
Final Single Point Energy -1459.1598197
CPCM Dielectric -0.05593463 Eh
Nuclear Repulsion 3361.74559423 Eh
Dispersion correction -0.036645891 Eh

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