GENERAL INFO

Title: coumoxystrobin_CONF188_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422804
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 1.353549
O1 C14 1.356319
O2 C21 1.415453
O2 C18 1.344049
O3 C14 1.212949
O4 C29 1.329564
O4 C31 1.425966
O5 C30 1.323321
O5 C32 1.426216
O6 C29 1.216472
C7 H34 1.089900
C7 C8 1.501072
C7 H33 1.091669
C7 C9 1.530617
C8 C14 1.450220
C8 C10 1.360363
C9 H36 1.095025
C9 H35 1.093442
C9 C12 1.524515
C10 C15 1.493114
C10 C11 1.444572
C11 C16 1.403325
C11 C13 1.388787
C12 H37 1.092946
C12 H38 1.094291
C12 C20 1.522069
C13 C17 1.387759
C15 H40 1.085289
C15 H41 1.091398
C15 H39 1.091696
C16 H42 1.081116
C16 C19 1.372702
C17 H43 1.081366
C17 C18 1.385360
C18 C19 1.402358
C19 H44 1.082244
C20 H46 1.092133
C20 H47 1.090913
C20 H45 1.090801
C21 H48 1.091150
C21 C22 1.510954
C21 H49 1.094826
C22 C24 1.393411
C22 C23 1.401167
C23 C26 1.481623
C23 C25 1.396408
C24 C27 1.384791
C24 H50 1.084014
C25 H51 1.082887
C25 C28 1.385073
C26 C30 1.346958
C26 C29 1.461889
C27 H52 1.082043
C27 C28 1.386992
C28 H53 1.081994
C30 H54 1.087053
C31 H57 1.086350
C31 H55 1.089989
C31 H56 1.090014
C32 H59 1.090982
C32 H58 1.090886
C32 H60 1.086866

Solvation input

CPCM Dielectric -0.05618024Eh

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 -1459.12432464 Eh
Nuclear Repulsion 3358.67691257 Eh
Electronic Energy -4817.80123721 Eh
One Electron Energy -8668.57928854 Eh
Two Electron Energy 3850.77805132 Eh
Potential Energy -2911.96572741 Eh
Kinetic Energy 1452.84140277 Eh
Virial Ratio 2.00432458
Dispersion correction -0.036755753 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.12255 -30.36217 -0.23962
y -15.06209 14.28039 -0.78170
z 5.28535 -3.46650 1.81885
μ [Debye] 5.06877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12432464 Eh
Final Single Point Energy -1459.16108039
CPCM Dielectric -0.05618024 Eh
Nuclear Repulsion 3358.67691257 Eh
Dispersion correction -0.036755753 Eh

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