GENERAL INFO

Title: coumoxystrobin_CONF114_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422848
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 1.355488
O1 C13 1.353616
O2 C21 1.414304
O2 C18 1.343071
O3 C14 1.213420
O4 C31 1.426396
O4 C29 1.328504
O5 C32 1.426964
O5 C30 1.322523
O6 C29 1.216578
C7 C8 1.502898
C7 H34 1.089795
C7 H33 1.091715
C7 C9 1.532493
C8 C10 1.361103
C8 C14 1.452348
C9 H35 1.093938
C9 H36 1.093781
C9 C12 1.521787
C10 C15 1.493191
C10 C11 1.446608
C11 C13 1.389138
C11 C16 1.403131
C12 H37 1.094130
C12 H38 1.093900
C12 C20 1.521167
C13 C17 1.387050
C15 H41 1.091238
C15 H39 1.084476
C15 H40 1.091841
C16 H42 1.081023
C16 C19 1.373450
C17 H43 1.081394
C17 C18 1.385731
C18 C19 1.402064
C19 H44 1.082124
C20 H47 1.091710
C20 H45 1.091777
C20 H46 1.090604
C21 C22 1.511448
C21 H48 1.094911
C21 H49 1.090920
C22 C23 1.400310
C22 C24 1.395039
C23 C25 1.397569
C23 C26 1.482466
C24 C27 1.383428
C24 H50 1.083832
C25 H51 1.083099
C25 C28 1.383270
C26 C29 1.466337
C26 C30 1.344558
C27 H52 1.082002
C27 C28 1.387819
C28 H53 1.081962
C30 H54 1.087173
C31 H56 1.091221
C31 H57 1.090211
C31 H55 1.087111
C32 H59 1.090821
C32 H58 1.090563
C32 H60 1.086424

Solvation input

CPCM Dielectric -0.05568193Eh

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 -1459.12370654 Eh
Nuclear Repulsion 3358.25816557 Eh
Electronic Energy -4817.38187211 Eh
One Electron Energy -8668.39690132 Eh
Two Electron Energy 3851.01502921 Eh
Potential Energy -2911.95796199 Eh
Kinetic Energy 1452.83425546 Eh
Virial Ratio 2.00432909
Dispersion correction -0.036460607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.62983 -28.26566 -1.63584
y -1.16231 -0.63172 -1.79403
z 10.96295 -9.23139 1.73156
μ [Debye] 7.57985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12370654 Eh
Final Single Point Energy -1459.16016714
CPCM Dielectric -0.05568193 Eh
Nuclear Repulsion 3358.25816557 Eh
Dispersion correction -0.036460607 Eh

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