GENERAL INFO

Title: coumoxystrobin_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422703
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 1.352201
O1 C14 1.357072
O2 C18 1.343707
O2 C21 1.415272
O3 C14 1.213301
O4 C29 1.329956
O4 C31 1.425265
O5 C30 1.323716
O5 C32 1.425317
O6 C29 1.216067
C7 H34 1.092123
C7 H33 1.089687
C7 C8 1.505823
C7 C9 1.533547
C8 C14 1.451120
C8 C10 1.361606
C9 H35 1.092654
C9 H36 1.094277
C9 C12 1.525414
C10 C15 1.493389
C10 C11 1.444373
C11 C16 1.403537
C11 C13 1.388671
C12 H38 1.095235
C12 H37 1.093101
C12 C20 1.521763
C13 C17 1.387834
C15 H41 1.085398
C15 H39 1.090485
C15 H40 1.092068
C16 H42 1.081146
C16 C19 1.372835
C17 H43 1.081356
C17 C18 1.384859
C18 C19 1.402650
C19 H44 1.082233
C20 H47 1.090902
C20 H46 1.089776
C20 H45 1.091761
C21 H48 1.091251
C21 H49 1.094894
C21 C22 1.510907
C22 C24 1.393248
C22 C23 1.401015
C23 C26 1.481144
C23 C25 1.396231
C24 H50 1.083896
C24 C27 1.384795
C25 H51 1.082826
C25 C28 1.384945
C26 C29 1.461871
C26 C30 1.346561
C27 H52 1.082030
C27 C28 1.386935
C28 H53 1.082004
C30 H54 1.087122
C31 H56 1.090045
C31 H57 1.090097
C31 H55 1.086415
C32 H58 1.091028
C32 H59 1.087461
C32 H60 1.090975

Solvation input

CPCM Dielectric -0.05591905Eh

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 -1459.12287413 Eh
Nuclear Repulsion 3406.95085584 Eh
Electronic Energy -4866.07372997 Eh
One Electron Energy -8765.21098965 Eh
Two Electron Energy 3899.13725969 Eh
Potential Energy -2911.96182721 Eh
Kinetic Energy 1452.83895308 Eh
Virial Ratio 2.00432527
Dispersion correction -0.038118253 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.66996 -23.95971 -0.28975
y -15.13744 14.51147 -0.62598
z 1.33524 0.60893 1.94417
μ [Debye] 5.24350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12287413 Eh
Final Single Point Energy -1459.16099238
CPCM Dielectric -0.05591905 Eh
Nuclear Repulsion 3406.95085584 Eh
Dispersion correction -0.038118253 Eh

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