GENERAL INFO

Title: coumoxystrobin_CONF322_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422756
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 1.356247
O1 C13 1.354869
O2 C18 1.344203
O2 C21 1.416819
O3 C14 1.212493
O4 C31 1.426584
O4 C29 1.328501
O5 C30 1.323204
O5 C32 1.426776
O6 C29 1.216487
C7 H34 1.090982
C7 C8 1.501716
C7 H33 1.091110
C7 C9 1.528890
C8 C10 1.359698
C8 C14 1.451655
C9 H35 1.094323
C9 C12 1.522556
C9 H36 1.094768
C10 C11 1.445318
C10 C15 1.492831
C11 C16 1.398397
C11 C13 1.393614
C12 H37 1.093974
C12 C20 1.520565
C12 H38 1.094319
C13 C17 1.381216
C15 H39 1.091379
C15 H40 1.085079
C15 H41 1.091164
C16 H42 1.081310
C16 C19 1.378642
C17 H43 1.082732
C17 C18 1.389269
C18 C19 1.399392
C19 H44 1.080322
C20 H46 1.090672
C20 H45 1.091476
C20 H47 1.091424
C21 C22 1.510082
C21 H48 1.094326
C21 H49 1.090649
C22 C24 1.394363
C22 C23 1.400481
C23 C26 1.482611
C23 C25 1.396995
C24 C27 1.384314
C24 H50 1.083777
C25 C28 1.384221
C25 H51 1.083073
C26 C30 1.344798
C26 C29 1.466117
C27 C28 1.387526
C27 H52 1.081971
C28 H53 1.082218
C30 H54 1.087154
C31 H57 1.089544
C31 H55 1.086379
C31 H56 1.090758
C32 H59 1.086399
C32 H58 1.090785
C32 H60 1.090279

Solvation input

CPCM Dielectric -0.05829410Eh

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 -1459.12485531 Eh
Nuclear Repulsion 3331.51672037 Eh
Electronic Energy -4790.64157568 Eh
One Electron Energy -8614.90633929 Eh
Two Electron Energy 3824.26476361 Eh
Potential Energy -2911.96244950 Eh
Kinetic Energy 1452.83759419 Eh
Virial Ratio 2.00432757
Dispersion correction -0.035613687 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.99130 -24.39110 -2.39979
y 4.89915 -1.34603 3.55312
z 20.55348 -20.11552 0.43795
μ [Debye] 10.95496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12485531 Eh
Final Single Point Energy -1459.16046899
CPCM Dielectric -0.0582941 Eh
Nuclear Repulsion 3331.51672037 Eh
Dispersion correction -0.035613687 Eh

Report data Creative Commons License
This HTML file Creative Commons License