GENERAL INFO

Title: coumoxystrobin_CONF97_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422683
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 1.353247
O1 C14 1.355832
O2 C21 1.414422
O2 C18 1.343741
O3 C14 1.212865
O4 C29 1.329864
O4 C31 1.425907
O5 C30 1.323070
O5 C32 1.425946
O6 C29 1.216265
C7 H34 1.089681
C7 C8 1.502425
C7 H33 1.091311
C7 C9 1.532987
C8 C14 1.452326
C8 C10 1.361023
C9 C12 1.522711
C9 H35 1.093908
C9 H36 1.093905
C10 C15 1.493141
C10 C11 1.446172
C11 C16 1.403581
C11 C13 1.388754
C12 H38 1.094381
C12 H37 1.094006
C12 C20 1.521242
C13 C17 1.387779
C15 H39 1.084476
C15 H40 1.091240
C15 H41 1.091794
C16 H42 1.081063
C16 C19 1.372844
C17 H43 1.081368
C17 C18 1.384957
C18 C19 1.402194
C19 H44 1.082138
C20 H45 1.091647
C20 H46 1.091581
C20 H47 1.090707
C21 H48 1.091282
C21 C22 1.511737
C21 H49 1.094938
C22 C24 1.393628
C22 C23 1.400867
C23 C26 1.481201
C23 C25 1.396883
C24 H50 1.083940
C24 C27 1.384473
C25 H51 1.082839
C25 C28 1.384420
C26 C29 1.461540
C26 C30 1.346952
C27 C28 1.387149
C27 H52 1.082009
C28 H53 1.081991
C30 H54 1.086979
C31 H56 1.086265
C31 H57 1.089889
C31 H55 1.090006
C32 H60 1.091034
C32 H59 1.090805
C32 H58 1.087036

Solvation input

CPCM Dielectric -0.05580279Eh

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 -1459.12441207 Eh
Nuclear Repulsion 3409.22042954 Eh
Electronic Energy -4868.34484161 Eh
One Electron Energy -8769.46793914 Eh
Two Electron Energy 3901.12309753 Eh
Potential Energy -2911.96618021 Eh
Kinetic Energy 1452.84176814 Eh
Virial Ratio 2.00432438
Dispersion correction -0.038373563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.86273 -24.02839 -0.16565
y -17.49503 17.03260 -0.46243
z 5.36872 -3.50075 1.86798
μ [Debye] 4.90944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12441207 Eh
Final Single Point Energy -1459.16278563
CPCM Dielectric -0.05580279 Eh
Nuclear Repulsion 3409.22042954 Eh
Dispersion correction -0.038373563 Eh

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