GENERAL INFO

Title: coumoxystrobin_CONF401_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422729
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 1.354576
O1 C14 1.354597
O2 C18 1.345013
O2 C21 1.416069
O3 C14 1.212699
O4 C29 1.329092
O4 C31 1.426455
O5 C30 1.323262
O5 C32 1.426264
O6 C29 1.216511
C7 H34 1.091660
C7 H33 1.088648
C7 C8 1.502441
C7 C9 1.536125
C8 C10 1.361015
C8 C14 1.454126
C9 H35 1.092087
C9 H36 1.094119
C9 C12 1.525611
C10 C11 1.447904
C10 C15 1.494166
C11 C13 1.393324
C11 C16 1.398440
C12 C20 1.521583
C12 H38 1.094915
C12 H37 1.093256
C13 C17 1.380616
C15 H40 1.090401
C15 H41 1.084604
C15 H39 1.092141
C16 H42 1.081052
C16 C19 1.379827
C17 C18 1.389080
C17 H43 1.082954
C18 C19 1.398196
C19 H44 1.080501
C20 H45 1.090838
C20 H46 1.091802
C20 H47 1.090693
C21 H49 1.094274
C21 H48 1.091060
C21 C22 1.509819
C22 C24 1.392956
C22 C23 1.401358
C23 C26 1.480827
C23 C25 1.396294
C24 C27 1.384941
C24 H50 1.083829
C25 H51 1.082935
C25 C28 1.384614
C26 C30 1.346428
C26 C29 1.460961
C27 H52 1.081905
C27 C28 1.386990
C28 H53 1.081935
C30 H54 1.086847
C31 H56 1.089989
C31 H57 1.086436
C31 H55 1.089942
C32 H60 1.091126
C32 H59 1.091045
C32 H58 1.086348

Solvation input

CPCM Dielectric -0.05686929Eh

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 -1459.12320399 Eh
Nuclear Repulsion 3394.78383502 Eh
Electronic Energy -4853.90703902 Eh
One Electron Energy -8740.42863785 Eh
Two Electron Energy 3886.52159883 Eh
Potential Energy -2911.96234125 Eh
Kinetic Energy 1452.83913726 Eh
Virial Ratio 2.00432537
Dispersion correction -0.038460435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.65360 -24.17350 -0.51991
y -1.10193 3.78965 2.68772
z -20.12755 16.87435 -3.25320
μ [Debye] 10.80712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12320399 Eh
Final Single Point Energy -1459.16166443
CPCM Dielectric -0.05686929 Eh
Nuclear Repulsion 3394.78383502 Eh
Dispersion correction -0.038460435 Eh

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