GENERAL INFO

Title: coumoxystrobin_CONF385_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422730
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 1.354713
O1 C14 1.356064
O2 C18 1.344044
O2 C21 1.416701
O3 C14 1.212202
O4 C31 1.426752
O4 C29 1.328489
O5 C30 1.322939
O5 C32 1.426766
O6 C29 1.216627
C7 H33 1.091633
C7 C9 1.529572
C7 H34 1.089843
C7 C8 1.501747
C8 C10 1.359422
C8 C14 1.451429
C9 H35 1.093284
C9 H36 1.094754
C9 C12 1.524648
C10 C15 1.493188
C10 C11 1.445162
C11 C13 1.393383
C11 C16 1.398069
C12 H37 1.092783
C12 H38 1.094165
C12 C20 1.522491
C13 C17 1.381061
C15 H40 1.085392
C15 H39 1.091459
C15 H41 1.091293
C16 H42 1.081261
C16 C19 1.378971
C17 H43 1.083015
C17 C18 1.389224
C18 C19 1.398957
C19 H44 1.080256
C20 H45 1.090743
C20 H46 1.090758
C20 H47 1.092198
C21 C22 1.510301
C21 H48 1.094516
C21 H49 1.090838
C22 C24 1.394385
C22 C23 1.400285
C23 C26 1.482495
C23 C25 1.396676
C24 C27 1.384178
C24 H50 1.083912
C25 C28 1.384078
C25 H51 1.083150
C26 C29 1.466141
C26 C30 1.344347
C27 H52 1.082064
C27 C28 1.387513
C28 H53 1.081747
C30 H54 1.087157
C31 H55 1.090221
C31 H56 1.089777
C31 H57 1.086319
C32 H59 1.086383
C32 H58 1.090652
C32 H60 1.090377

Solvation input

CPCM Dielectric -0.05828680Eh

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 -1459.12385851 Eh
Nuclear Repulsion 3336.63590937 Eh
Electronic Energy -4795.75976788 Eh
One Electron Energy -8625.10015379 Eh
Two Electron Energy 3829.34038592 Eh
Potential Energy -2911.96844944 Eh
Kinetic Energy 1452.84459093 Eh
Virial Ratio 2.00432205
Dispersion correction -0.036098896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.99178 -25.29576 -2.30398
y 7.55522 -3.97727 3.57795
z 19.02857 -18.59707 0.43151
μ [Debye] 10.87231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12385851 Eh
Final Single Point Energy -1459.1599574
CPCM Dielectric -0.0582868 Eh
Nuclear Repulsion 3336.63590937 Eh
Dispersion correction -0.036098896 Eh

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