GENERAL INFO

Title: coumoxystrobin_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422716
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 1.356318
O1 C13 1.354006
O2 C18 1.343522
O2 C21 1.413756
O3 C14 1.212816
O4 C29 1.328371
O4 C31 1.427027
O5 C30 1.322843
O5 C32 1.426350
O6 C29 1.216696
C7 H34 1.090880
C7 C9 1.529345
C7 H33 1.091051
C7 C8 1.501098
C8 C14 1.450569
C8 C10 1.360046
C9 C12 1.522098
C9 H36 1.094650
C9 H35 1.094884
C10 C11 1.444732
C10 C15 1.492897
C11 C13 1.389273
C11 C16 1.402961
C12 H38 1.093909
C12 C20 1.520448
C12 H37 1.094193
C13 C17 1.387153
C15 H40 1.091763
C15 H41 1.091248
C15 H39 1.085250
C16 H42 1.081067
C16 C19 1.373080
C17 H43 1.081370
C17 C18 1.385931
C18 C19 1.402175
C19 H44 1.082096
C20 H45 1.090730
C20 H47 1.091580
C20 H46 1.091542
C21 C22 1.512511
C21 H48 1.094999
C21 H49 1.091106
C22 C23 1.400801
C22 C24 1.395457
C23 C26 1.482244
C23 C25 1.398094
C24 H50 1.083979
C24 C27 1.383401
C25 H51 1.083016
C25 C28 1.383099
C26 C29 1.467310
C26 C30 1.344612
C27 C28 1.387830
C27 H52 1.082009
C28 H53 1.081945
C30 H54 1.087143
C31 H57 1.090543
C31 H55 1.089403
C31 H56 1.086786
C32 H60 1.090431
C32 H59 1.086337
C32 H58 1.090922

Solvation input

CPCM Dielectric -0.05570953Eh

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 -1459.12383489 Eh
Nuclear Repulsion 3374.29371488 Eh
Electronic Energy -4833.41754977 Eh
One Electron Energy -8700.34164739 Eh
Two Electron Energy 3866.92409762 Eh
Potential Energy -2911.96516160 Eh
Kinetic Energy 1452.84132672 Eh
Virial Ratio 2.00432429
Dispersion correction -0.036740056 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.00962 -25.39616 -1.38654
y -14.75481 13.24968 -1.50512
z 10.60025 -12.80795 -2.20771
μ [Debye] 7.65156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12383489 Eh
Final Single Point Energy -1459.16057494
CPCM Dielectric -0.05570953 Eh
Nuclear Repulsion 3374.29371488 Eh
Dispersion correction -0.036740056 Eh

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