GENERAL INFO

Title: coumoxystrobin_CONF110_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422852
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 1.356621
O1 C13 1.354065
O2 C18 1.343539
O2 C21 1.413998
O3 C14 1.212917
O4 C29 1.328319
O4 C31 1.426823
O5 C30 1.322917
O5 C32 1.426274
O6 C29 1.216603
C7 H34 1.090288
C7 H33 1.091298
C7 C8 1.501694
C7 C9 1.531067
C8 C14 1.450873
C8 C10 1.360221
C9 H36 1.094777
C9 H35 1.093784
C9 C12 1.524891
C10 C11 1.444779
C10 C15 1.493000
C11 C13 1.389278
C11 C16 1.402943
C12 H37 1.092940
C12 H38 1.094363
C12 C20 1.522057
C13 C17 1.387313
C15 H39 1.091809
C15 H40 1.091203
C15 H41 1.085181
C16 H42 1.081144
C16 C19 1.372978
C17 H43 1.081316
C17 C18 1.385928
C18 C19 1.402253
C19 H44 1.082106
C20 H46 1.090818
C20 H47 1.090778
C20 H45 1.091989
C21 C22 1.512436
C21 H48 1.095011
C21 H49 1.091152
C22 C23 1.400661
C22 C24 1.395353
C23 C26 1.482617
C23 C25 1.397938
C24 C27 1.383540
C24 H50 1.083914
C25 H51 1.083106
C25 C28 1.383343
C26 C29 1.467246
C26 C30 1.344464
C27 C28 1.387754
C27 H52 1.082029
C28 H53 1.081969
C30 H54 1.087396
C31 H55 1.090617
C31 H57 1.086904
C31 H56 1.089633
C32 H60 1.090470
C32 H59 1.086367
C32 H58 1.090819

Solvation input

CPCM Dielectric -0.05596020Eh

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 -1459.12299980 Eh
Nuclear Repulsion 3373.64733014 Eh
Electronic Energy -4832.77032994 Eh
One Electron Energy -8699.16618609 Eh
Two Electron Energy 3866.39585615 Eh
Potential Energy -2911.95472236 Eh
Kinetic Energy 1452.83172256 Eh
Virial Ratio 2.00433036
Dispersion correction -0.036942939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.84673 -26.26478 -1.41805
y -12.20812 10.88284 -1.32528
z 9.13948 -11.45334 -2.31386
μ [Debye] 7.67656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1229998 Eh
Final Single Point Energy -1459.15994274
CPCM Dielectric -0.0559602 Eh
Nuclear Repulsion 3373.64733014 Eh
Dispersion correction -0.036942939 Eh

Report data Creative Commons License
This HTML file Creative Commons License