GENERAL INFO

Title: coumoxystrobin_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422821
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 1.356393
O1 C13 1.353212
O2 C18 1.343492
O2 C21 1.414781
O3 C14 1.212984
O4 C29 1.328379
O4 C31 1.427049
O5 C30 1.322442
O5 C32 1.425650
O6 C29 1.216222
C7 C9 1.531360
C7 H34 1.090402
C7 H33 1.091269
C7 C8 1.504130
C8 C14 1.451032
C8 C10 1.360529
C9 C12 1.522984
C9 H36 1.094672
C9 H35 1.094190
C10 C11 1.444756
C10 C15 1.493079
C11 C13 1.388879
C11 C16 1.403117
C12 H37 1.093835
C12 H38 1.094555
C12 C20 1.520860
C13 C17 1.387096
C15 H41 1.092102
C15 H39 1.090886
C15 H40 1.085239
C16 H42 1.081260
C16 C19 1.373383
C17 H43 1.081371
C17 C18 1.385448
C18 C19 1.402294
C19 H44 1.082270
C20 H46 1.091707
C20 H45 1.090575
C20 H47 1.091898
C21 C22 1.512691
C21 H48 1.095080
C21 H49 1.091165
C22 C23 1.400793
C22 C24 1.395440
C23 C26 1.482323
C23 C25 1.397846
C24 H50 1.083945
C24 C27 1.383625
C25 H51 1.083164
C25 C28 1.383535
C26 C29 1.466862
C26 C30 1.344508
C27 C28 1.387851
C27 H52 1.082134
C28 H53 1.081914
C30 H54 1.087339
C31 H56 1.090507
C31 H57 1.089409
C31 H55 1.087418
C32 H59 1.090515
C32 H58 1.086435
C32 H60 1.090800

Solvation input

CPCM Dielectric -0.05637773Eh

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 -1459.12274566 Eh
Nuclear Repulsion 3421.43402297 Eh
Electronic Energy -4880.55676863 Eh
One Electron Energy -8794.62549441 Eh
Two Electron Energy 3914.06872578 Eh
Potential Energy -2911.96193177 Eh
Kinetic Energy 1452.83918610 Eh
Virial Ratio 2.00432502
Dispersion correction -0.038240496 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.22963 -19.72530 -1.49567
y -14.78836 13.41224 -1.37612
z 9.64596 -11.85607 -2.21011
μ [Debye] 7.63187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12274566 Eh
Final Single Point Energy -1459.16098616
CPCM Dielectric -0.05637773 Eh
Nuclear Repulsion 3421.43402297 Eh
Dispersion correction -0.038240496 Eh

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