GENERAL INFO

Title: coumoxystrobin_CONF51_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422713
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 1.352728
O1 C14 1.356854
O2 C18 1.343753
O2 C21 1.414427
O3 C14 1.213022
O4 C29 1.329687
O4 C31 1.425794
O5 C30 1.323864
O5 C32 1.426087
O6 C29 1.216105
C7 C8 1.504394
C7 H33 1.090174
C7 H34 1.091410
C7 C9 1.531579
C8 C10 1.360743
C8 C14 1.451017
C9 H36 1.094120
C9 H35 1.094629
C9 C12 1.522791
C10 C11 1.444544
C10 C15 1.493260
C11 C16 1.403415
C11 C13 1.388897
C12 C20 1.521254
C12 H38 1.093659
C12 H37 1.094520
C13 C17 1.387852
C15 H39 1.090754
C15 H41 1.085339
C15 H40 1.091989
C16 H42 1.081231
C16 C19 1.372898
C17 H43 1.081438
C17 C18 1.384902
C18 C19 1.402392
C19 H44 1.082179
C20 H45 1.091689
C20 H46 1.090571
C20 H47 1.091807
C21 H48 1.091266
C21 H49 1.094981
C21 C22 1.511504
C22 C24 1.393723
C22 C23 1.400816
C23 C26 1.481032
C23 C25 1.397040
C24 H50 1.083952
C24 C27 1.384470
C25 H51 1.082817
C25 C28 1.384421
C26 C29 1.462108
C26 C30 1.346552
C27 H52 1.082048
C27 C28 1.387227
C28 H53 1.082013
C30 H54 1.086956
C31 H57 1.090024
C31 H55 1.090137
C31 H56 1.086333
C32 H58 1.091042
C32 H60 1.091112
C32 H59 1.087211

Solvation input

CPCM Dielectric -0.05609420Eh

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 -1459.12415856 Eh
Nuclear Repulsion 3405.24188309 Eh
Electronic Energy -4864.36604165 Eh
One Electron Energy -8761.70237326 Eh
Two Electron Energy 3897.33633161 Eh
Potential Energy -2911.96319266 Eh
Kinetic Energy 1452.83903410 Eh
Virial Ratio 2.00432610
Dispersion correction -0.037823638 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.33619 -23.58495 -0.24876
y -17.00782 16.59602 -0.41181
z 3.91025 -2.02133 1.88892
μ [Debye] 4.95455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12415856 Eh
Final Single Point Energy -1459.1619822
CPCM Dielectric -0.0560942 Eh
Nuclear Repulsion 3405.24188309 Eh
Dispersion correction -0.037823638 Eh

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