GENERAL INFO

Title: coumoxystrobin_CONF121_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422843
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 1.356772
O1 C13 1.354019
O2 C18 1.343395
O2 C21 1.414875
O3 C14 1.212775
O4 C29 1.328565
O4 C31 1.426529
O5 C30 1.322967
O5 C32 1.425141
O6 C29 1.216391
C7 C9 1.530696
C7 C8 1.501502
C7 H34 1.091738
C7 H33 1.089985
C8 C14 1.450722
C8 C10 1.360212
C9 H36 1.093647
C9 C12 1.525176
C9 H35 1.095033
C10 C15 1.492956
C10 C11 1.444978
C11 C16 1.402884
C11 C13 1.389153
C12 H38 1.092986
C12 H37 1.094122
C12 C20 1.522382
C13 C17 1.387334
C15 H39 1.091841
C15 H41 1.085317
C15 H40 1.091327
C16 H42 1.081205
C16 C19 1.373250
C17 C18 1.385968
C17 H43 1.081249
C18 C19 1.402048
C19 H44 1.082199
C20 H47 1.090798
C20 H45 1.092130
C20 H46 1.090717
C21 C22 1.511896
C21 H48 1.094798
C21 H49 1.091038
C22 C23 1.400285
C22 C24 1.395029
C23 C25 1.397228
C23 C26 1.482508
C24 H50 1.083841
C24 C27 1.383951
C25 H51 1.083102
C25 C28 1.383688
C26 C29 1.466496
C26 C30 1.344411
C27 H52 1.082061
C27 C28 1.387623
C28 H53 1.082057
C30 H54 1.087149
C31 H55 1.089765
C31 H56 1.086753
C31 H57 1.090536
C32 H58 1.090471
C32 H60 1.086535
C32 H59 1.090885

Solvation input

CPCM Dielectric -0.05589658Eh

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 -1459.12306090 Eh
Nuclear Repulsion 3363.07047102 Eh
Electronic Energy -4822.19353192 Eh
One Electron Energy -8677.92606465 Eh
Two Electron Energy 3855.73253274 Eh
Potential Energy -2911.96172616 Eh
Kinetic Energy 1452.83866526 Eh
Virial Ratio 2.00432560
Dispersion correction -0.036708307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.53785 -26.98093 -1.44307
y -9.83347 7.58998 -2.24348
z 13.65841 -14.91964 -1.26123
μ [Debye] 7.49998

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1230609 Eh
Final Single Point Energy -1459.15976921
CPCM Dielectric -0.05589658 Eh
Nuclear Repulsion 3363.07047102 Eh
Dispersion correction -0.036708307 Eh

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