GENERAL INFO

Title: coumoxystrobin_CONF160_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422819
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 1.355803
O1 C13 1.354336
O2 C18 1.344751
O2 C21 1.416432
O3 C14 1.212728
O4 C29 1.329125
O4 C31 1.426298
O5 C30 1.323552
O5 C32 1.426929
O6 C29 1.216309
C7 H34 1.090090
C7 H33 1.091195
C7 C8 1.503594
C7 C9 1.532034
C8 C14 1.452108
C8 C10 1.359898
C9 H35 1.094100
C9 C12 1.523072
C9 H36 1.094740
C10 C15 1.493467
C10 C11 1.445276
C11 C13 1.393676
C11 C16 1.397927
C12 H37 1.093737
C12 H38 1.094815
C12 C20 1.521038
C13 C17 1.380800
C15 H40 1.090918
C15 H41 1.085204
C15 H39 1.091631
C16 H42 1.081174
C16 C19 1.379169
C17 C18 1.389241
C17 H43 1.083070
C18 C19 1.398493
C19 H44 1.080272
C20 H46 1.091719
C20 H45 1.091614
C20 H47 1.090720
C21 H49 1.094438
C21 H48 1.091024
C21 C22 1.509920
C22 C24 1.392817
C22 C23 1.401474
C23 C26 1.481271
C23 C25 1.396129
C24 C27 1.385131
C24 H50 1.083866
C25 H51 1.082914
C25 C28 1.385131
C26 C30 1.346540
C26 C29 1.461899
C27 H52 1.082002
C27 C28 1.386748
C28 H53 1.082031
C30 H54 1.086985
C31 H55 1.089914
C31 H56 1.086395
C31 H57 1.089928
C32 H59 1.090975
C32 H60 1.086591
C32 H58 1.090891

Solvation input

CPCM Dielectric -0.05696136Eh

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 -1459.12483367 Eh
Nuclear Repulsion 3386.81063783 Eh
Electronic Energy -4845.93547150 Eh
One Electron Energy -8724.61540264 Eh
Two Electron Energy 3878.67993115 Eh
Potential Energy -2911.96864977 Eh
Kinetic Energy 1452.84381610 Eh
Virial Ratio 2.00432326
Dispersion correction -0.037773998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.74747 -22.55187 -0.80440
y -6.20478 8.72956 2.52478
z -18.53746 15.19058 -3.34688
μ [Debye] 10.85057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12483367 Eh
Final Single Point Energy -1459.16260767
CPCM Dielectric -0.05696136 Eh
Nuclear Repulsion 3386.81063783 Eh
Dispersion correction -0.037773998 Eh

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