GENERAL INFO

Title: coumoxystrobin_CONF131_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422833
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 1.355821
O1 C13 1.353682
O2 C18 1.343275
O2 C21 1.414142
O3 C14 1.213149
O4 C31 1.426055
O4 C29 1.327962
O5 C30 1.322882
O5 C32 1.426496
O6 C29 1.216607
C7 C9 1.530451
C7 H34 1.090961
C7 H33 1.090643
C7 C8 1.501233
C8 C14 1.450437
C8 C10 1.360185
C9 H35 1.094284
C9 C12 1.524623
C9 H36 1.093771
C10 C11 1.444865
C10 C15 1.493151
C11 C16 1.402771
C11 C13 1.389362
C12 C20 1.521801
C12 H37 1.094330
C12 H38 1.092931
C13 C17 1.387427
C15 H40 1.091021
C15 H39 1.091890
C15 H41 1.085061
C16 H42 1.081064
C16 C19 1.372967
C17 H43 1.081521
C17 C18 1.385954
C18 C19 1.401838
C19 H44 1.082125
C20 H45 1.090709
C20 H47 1.090709
C20 H46 1.091909
C21 H49 1.090974
C21 C22 1.512209
C21 H48 1.094852
C22 C23 1.400400
C22 C24 1.395447
C23 C26 1.482499
C23 C25 1.398195
C24 H50 1.083820
C24 C27 1.383351
C25 H51 1.083120
C25 C28 1.383149
C26 C30 1.344610
C26 C29 1.466801
C27 C28 1.387900
C27 H52 1.081969
C28 H53 1.082026
C30 H54 1.087343
C31 H57 1.090615
C31 H56 1.086330
C31 H55 1.089684
C32 H58 1.086382
C32 H59 1.090431
C32 H60 1.090826

Solvation input

CPCM Dielectric -0.05600930Eh

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 -1459.12324355 Eh
Nuclear Repulsion 3350.06866139 Eh
Electronic Energy -4809.19190493 Eh
One Electron Energy -8652.02860849 Eh
Two Electron Energy 3842.83670356 Eh
Potential Energy -2911.96544768 Eh
Kinetic Energy 1452.84220413 Eh
Virial Ratio 2.00432328
Dispersion correction -0.036346624 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.64858 -29.25719 -1.60861
y -1.62442 -0.91257 -2.53699
z 11.81346 -11.78502 0.02844
μ [Debye] 7.63588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12324355 Eh
Final Single Point Energy -1459.15959017
CPCM Dielectric -0.0560093 Eh
Nuclear Repulsion 3350.06866139 Eh
Dispersion correction -0.036346624 Eh

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