GENERAL INFO

Title: coumoxystrobin_CONF309_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422767
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 1.355540
O1 C13 1.355266
O2 C18 1.345308
O2 C21 1.416715
O3 C14 1.212647
O4 C29 1.329498
O4 C31 1.426974
O5 C30 1.323641
O5 C32 1.426659
O6 C29 1.216728
C7 C8 1.501435
C7 H33 1.089930
C7 H34 1.091547
C7 C9 1.530721
C8 C10 1.359821
C8 C14 1.451298
C9 C12 1.524715
C9 H35 1.094882
C9 H36 1.093402
C10 C11 1.445730
C10 C15 1.493981
C11 C16 1.398037
C11 C13 1.393690
C12 C20 1.522654
C12 H38 1.093284
C12 H37 1.094536
C13 C17 1.381078
C15 H41 1.085356
C15 H39 1.091673
C15 H40 1.091701
C16 H42 1.081260
C16 C19 1.379443
C17 H43 1.082997
C17 C18 1.389275
C18 C19 1.398520
C19 H44 1.080421
C20 H45 1.090973
C20 H46 1.092325
C20 H47 1.091013
C21 H49 1.094357
C21 H48 1.091074
C21 C22 1.509918
C22 C23 1.401670
C22 C24 1.392899
C23 C26 1.480938
C23 C25 1.396087
C24 H50 1.083915
C24 C27 1.385254
C25 H51 1.082877
C25 C28 1.385063
C26 C29 1.461809
C26 C30 1.346655
C27 H52 1.082031
C27 C28 1.386997
C28 H53 1.081976
C30 H54 1.087010
C31 H56 1.090549
C31 H57 1.087136
C31 H55 1.090425
C32 H59 1.091351
C32 H58 1.091448
C32 H60 1.086702

Solvation input

CPCM Dielectric -0.05639167Eh

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 -1459.12439030 Eh
Nuclear Repulsion 3344.67600488 Eh
Electronic Energy -4803.80039519 Eh
One Electron Energy -8640.45388802 Eh
Two Electron Energy 3836.65349283 Eh
Potential Energy -2911.94971029 Eh
Kinetic Energy 1452.82531999 Eh
Virial Ratio 2.00433574
Dispersion correction -0.036562664 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.74347 -30.19394 -0.45047
y 0.32763 2.57096 2.89860
z -17.53316 14.46905 -3.06411
μ [Debye] 10.78201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1243903 Eh
Final Single Point Energy -1459.16095297
CPCM Dielectric -0.05639167 Eh
Nuclear Repulsion 3344.67600488 Eh
Dispersion correction -0.036562664 Eh

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