GENERAL INFO

Title: coumoxystrobin_CONF167_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422814
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 1.355322
O1 C13 1.353081
O2 C21 1.415175
O2 C18 1.343810
O3 C14 1.213365
O4 C29 1.329256
O4 C31 1.427190
O5 C32 1.426005
O5 C30 1.322983
O6 C29 1.216473
C7 H34 1.092021
C7 H33 1.089654
C7 C8 1.502802
C7 C9 1.532355
C8 C10 1.361466
C8 C14 1.452085
C9 H35 1.093575
C9 C12 1.522573
C9 H36 1.093912
C10 C15 1.493792
C10 C11 1.446342
C11 C16 1.403292
C11 C13 1.388985
C12 C20 1.521177
C12 H37 1.093822
C12 H38 1.094239
C13 C17 1.387997
C15 H41 1.091464
C15 H39 1.091664
C15 H40 1.084422
C16 H42 1.081146
C16 C19 1.373101
C17 H43 1.081439
C17 C18 1.385256
C18 C19 1.402051
C19 H44 1.082327
C20 H46 1.091951
C20 H45 1.090666
C20 H47 1.091760
C21 H48 1.091102
C21 H49 1.094779
C21 C22 1.510736
C22 C24 1.393303
C22 C23 1.400896
C23 C26 1.481069
C23 C25 1.396319
C24 H50 1.084009
C24 C27 1.385000
C25 H51 1.083007
C25 C28 1.384871
C26 C30 1.346576
C26 C29 1.460978
C27 H52 1.082030
C27 C28 1.387262
C28 H53 1.082112
C30 H54 1.086962
C31 H55 1.090170
C31 H56 1.086548
C31 H57 1.090222
C32 H59 1.086995
C32 H60 1.091143
C32 H58 1.091203

Solvation input

CPCM Dielectric -0.05592571Eh

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 -1459.12467680 Eh
Nuclear Repulsion 3357.26861506 Eh
Electronic Energy -4816.39329185 Eh
One Electron Energy -8665.85624514 Eh
Two Electron Energy 3849.46295329 Eh
Potential Energy -2911.95964633 Eh
Kinetic Energy 1452.83496954 Eh
Virial Ratio 2.00432926
Dispersion correction -0.036679802 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.13095 -30.43955 -0.30860
y -4.72798 3.71548 -1.01250
z 7.36345 -5.66707 1.69638
μ [Debye] 5.08238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1246768 Eh
Final Single Point Energy -1459.1613566
CPCM Dielectric -0.05592571 Eh
Nuclear Repulsion 3357.26861506 Eh
Dispersion correction -0.036679802 Eh

Report data Creative Commons License
This HTML file Creative Commons License