GENERAL INFO

Title: coumoxystrobin_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422711
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 1.356842
O1 C13 1.353818
O2 C18 1.343351
O2 C21 1.413023
O3 C14 1.213101
O4 C29 1.328063
O4 C31 1.426928
O5 C30 1.322422
O5 C32 1.425956
O6 C29 1.216574
C7 H34 1.090848
C7 H33 1.091313
C7 C8 1.502085
C7 C9 1.529722
C8 C10 1.360219
C8 C14 1.450490
C9 C12 1.522170
C9 H35 1.094897
C9 H36 1.094825
C10 C11 1.444431
C10 C15 1.492979
C11 C13 1.389004
C11 C16 1.403009
C12 H37 1.094177
C12 C20 1.520765
C12 H38 1.093966
C13 C17 1.387545
C15 H39 1.091796
C15 H41 1.085253
C15 H40 1.091099
C16 H42 1.081123
C16 C19 1.372542
C17 H43 1.081465
C17 C18 1.385839
C18 C19 1.402264
C19 H44 1.082243
C20 H45 1.090735
C20 H47 1.091568
C20 H46 1.091636
C21 C22 1.513590
C21 H48 1.095128
C21 H49 1.091186
C22 C23 1.400746
C22 C24 1.395985
C23 C26 1.481691
C23 C25 1.398633
C24 H50 1.084049
C24 C27 1.382780
C25 H51 1.082967
C25 C28 1.382777
C26 C29 1.467681
C26 C30 1.344556
C27 C28 1.388043
C27 H52 1.082003
C28 H53 1.081875
C30 H54 1.087106
C31 H56 1.090345
C31 H55 1.087008
C31 H57 1.089136
C32 H59 1.090550
C32 H58 1.086325
C32 H60 1.091052

Solvation input

CPCM Dielectric -0.05523229Eh

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 -1459.12286909 Eh
Nuclear Repulsion 3391.01918657 Eh
Electronic Energy -4850.14205566 Eh
One Electron Energy -8733.76158113 Eh
Two Electron Energy 3883.61952546 Eh
Potential Energy -2911.96311259 Eh
Kinetic Energy 1452.84024350 Eh
Virial Ratio 2.00432437
Dispersion correction -0.037379191 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.40931 -25.56262 -1.15331
y -16.20747 15.23349 -0.97398
z 7.34578 -10.04786 -2.70208
μ [Debye] 7.86727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12286909 Eh
Final Single Point Energy -1459.16024828
CPCM Dielectric -0.05523229 Eh
Nuclear Repulsion 3391.01918657 Eh
Dispersion correction -0.037379191 Eh

Report data Creative Commons License
This HTML file Creative Commons License