GENERAL INFO

Title: coumoxystrobin_CONF935_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422690
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 1.357296
O1 C13 1.353431
O2 C18 1.341234
O2 C21 1.427854
O3 C14 1.212731
O4 C29 1.328183
O4 C31 1.426458
O5 C30 1.322298
O5 C32 1.426324
O6 C29 1.215458
C7 H33 1.091471
C7 C8 1.501746
C7 H34 1.090688
C7 C9 1.529955
C8 C10 1.360360
C8 C14 1.450766
C9 C12 1.522383
C9 H35 1.094409
C9 H36 1.094863
C10 C15 1.493449
C10 C11 1.445759
C11 C13 1.389447
C11 C16 1.403836
C12 C20 1.520765
C12 H38 1.094109
C12 H37 1.094075
C13 C17 1.388451
C15 H39 1.091244
C15 H41 1.085190
C15 H40 1.091427
C16 H42 1.081306
C16 C19 1.372780
C17 C18 1.386740
C17 H43 1.081545
C18 C19 1.403880
C19 H44 1.082193
C20 H47 1.090705
C20 H46 1.091703
C20 H45 1.091533
C21 C22 1.498857
C21 H48 1.093981
C21 H49 1.093307
C22 C24 1.391997
C22 C23 1.399700
C23 C26 1.482446
C23 C25 1.393821
C24 H50 1.083556
C24 C27 1.386005
C25 C28 1.385946
C25 H51 1.082825
C26 C30 1.345838
C26 C29 1.464204
C27 C28 1.387640
C27 H52 1.081980
C28 H53 1.082136
C30 H54 1.087367
C31 H57 1.089891
C31 H55 1.086294
C31 H56 1.090231
C32 H60 1.086488
C32 H59 1.090500
C32 H58 1.090656

Solvation input

CPCM Dielectric -0.05763510Eh

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 -1459.12787240 Eh
Nuclear Repulsion 3127.76540040 Eh
Electronic Energy -4586.89327280 Eh
One Electron Energy -8207.16786524 Eh
Two Electron Energy 3620.27459243 Eh
Potential Energy -2911.95690451 Eh
Kinetic Energy 1452.82903211 Eh
Virial Ratio 2.00433557
Dispersion correction -0.029824666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.35369 -30.29881 -1.94511
y -5.59343 6.73296 1.13953
z 15.61331 -14.68289 0.93042
μ [Debye] 6.19891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1278724 Eh
Final Single Point Energy -1459.15769707
CPCM Dielectric -0.0576351 Eh
Nuclear Repulsion 3127.7654004 Eh
Dispersion correction -0.029824666 Eh

Report data Creative Commons License
This HTML file Creative Commons License