GENERAL INFO

Title: coumoxystrobin_CONF218_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422795
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 1.356197
O1 C13 1.353155
O2 C18 1.344181
O2 C21 1.416313
O3 C14 1.213130
O4 C29 1.330829
O4 C31 1.426838
O5 C30 1.325776
O5 C32 1.424668
O6 C29 1.215547
C7 C8 1.503873
C7 H33 1.091373
C7 H34 1.090093
C7 C9 1.531964
C8 C14 1.451023
C8 C10 1.360644
C9 H35 1.094087
C9 C12 1.523047
C9 H36 1.094564
C10 C11 1.444801
C10 C15 1.493419
C11 C13 1.388709
C11 C16 1.403412
C12 H37 1.093678
C12 H38 1.094590
C12 C20 1.521161
C13 C17 1.387546
C15 H41 1.091985
C15 H39 1.090825
C15 H40 1.085313
C16 H42 1.081257
C16 C19 1.373162
C17 C18 1.385197
C17 H43 1.081353
C18 C19 1.402651
C19 H44 1.082187
C20 H47 1.091888
C20 H46 1.091669
C20 H45 1.090573
C21 H48 1.094726
C21 H49 1.090753
C21 C22 1.511341
C22 C24 1.393607
C22 C23 1.400393
C23 C26 1.481360
C23 C25 1.396061
C24 C27 1.384890
C24 H50 1.083881
C25 H51 1.082798
C25 C28 1.384774
C26 C30 1.347105
C26 C29 1.460571
C27 C28 1.387104
C27 H52 1.082064
C28 H53 1.081960
C30 H54 1.086230
C31 H57 1.086268
C31 H56 1.089809
C31 H55 1.089739
C32 H60 1.091134
C32 H59 1.087472
C32 H58 1.091086

Solvation input

CPCM Dielectric -0.05970319Eh

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 -1459.12373143 Eh
Nuclear Repulsion 3407.83530559 Eh
Electronic Energy -4866.95903702 Eh
One Electron Energy -8766.89565022 Eh
Two Electron Energy 3899.93661320 Eh
Potential Energy -2911.96136287 Eh
Kinetic Energy 1452.83763144 Eh
Virial Ratio 2.00432677
Dispersion correction -0.037685361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.68860 -23.80991 0.87870
y -5.99705 8.01155 2.01450
z -20.59387 17.29049 -3.30338
μ [Debye] 10.08509

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12373143 Eh
Final Single Point Energy -1459.16141679
CPCM Dielectric -0.05970319 Eh
Nuclear Repulsion 3407.83530559 Eh
Dispersion correction -0.037685361 Eh

Report data Creative Commons License
This HTML file Creative Commons License