GENERAL INFO

Title: coumoxystrobin_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422684
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 1.352342
O1 C14 1.356275
O2 C18 1.343876
O2 C21 1.416290
O3 C14 1.213271
O4 C29 1.329597
O4 C31 1.425787
O5 C30 1.323712
O5 C32 1.425719
O6 C29 1.216309
C7 H34 1.091429
C7 H33 1.089613
C7 C8 1.505108
C7 C9 1.533735
C8 C14 1.450497
C8 C10 1.361742
C9 H36 1.094189
C9 H35 1.093173
C9 C12 1.525796
C10 C15 1.493207
C10 C11 1.444711
C11 C16 1.403663
C11 C13 1.388797
C12 H38 1.094692
C12 H37 1.092768
C12 C20 1.521578
C13 C17 1.387460
C15 H39 1.085315
C15 H40 1.090682
C15 H41 1.091942
C16 H42 1.081087
C16 C19 1.373192
C17 C18 1.385180
C17 H43 1.081296
C18 C19 1.402739
C19 H44 1.082222
C20 H45 1.090683
C20 H47 1.089492
C20 H46 1.091501
C21 H49 1.094797
C21 C22 1.510529
C21 H48 1.091059
C22 C24 1.392944
C22 C23 1.401250
C23 C26 1.481312
C23 C25 1.395836
C24 H50 1.083809
C24 C27 1.384953
C25 H51 1.082800
C25 C28 1.385046
C26 C29 1.461838
C26 C30 1.346717
C27 C28 1.386788
C27 H52 1.081970
C28 H53 1.082023
C30 H54 1.087001
C31 H56 1.086301
C31 H57 1.089931
C31 H55 1.089961
C32 H60 1.090848
C32 H58 1.087189
C32 H59 1.090878

Solvation input

CPCM Dielectric -0.05633940Eh

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 -1459.12332537 Eh
Nuclear Repulsion 3397.96290387 Eh
Electronic Energy -4857.08622924 Eh
One Electron Energy -8747.29987297 Eh
Two Electron Energy 3890.21364373 Eh
Potential Energy -2911.96527925 Eh
Kinetic Energy 1452.84195388 Eh
Virial Ratio 2.00432351
Dispersion correction -0.037753551 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.67689 -24.02365 -0.34677
y -15.21309 14.32862 -0.88447
z 0.31713 1.58901 1.90614
μ [Debye] 5.41344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12332537 Eh
Final Single Point Energy -1459.16107892
CPCM Dielectric -0.0563394 Eh
Nuclear Repulsion 3397.96290387 Eh
Dispersion correction -0.037753551 Eh

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