GENERAL INFO

Title: coumoxystrobin_CONF198_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422800
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 C13 1.353645
O1 C14 1.356375
O2 C21 1.415354
O2 C18 1.343797
O3 C14 1.213028
O4 C31 1.425927
O4 C29 1.329722
O5 C30 1.323924
O5 C32 1.425977
O6 C29 1.216076
C7 H33 1.090949
C7 H34 1.090553
C7 C8 1.501707
C7 C9 1.530720
C8 C14 1.450546
C8 C10 1.360146
C9 H35 1.093747
C9 C12 1.524555
C9 H36 1.094540
C10 C11 1.445397
C10 C15 1.492740
C11 C13 1.389231
C11 C16 1.403332
C12 C20 1.521932
C12 H37 1.093026
C12 H38 1.094252
C13 C17 1.387907
C15 H41 1.091348
C15 H40 1.085096
C15 H39 1.091528
C16 H42 1.081218
C16 C19 1.373138
C17 H43 1.081324
C17 C18 1.385498
C18 C19 1.402156
C19 H44 1.082176
C20 H45 1.091920
C20 H47 1.090739
C20 H46 1.090753
C21 H48 1.091230
C21 C22 1.510321
C21 H49 1.094771
C22 C24 1.393132
C22 C23 1.400688
C23 C26 1.481311
C23 C25 1.396182
C24 C27 1.385053
C24 H50 1.083959
C25 C28 1.385135
C25 H51 1.082923
C26 C30 1.346324
C26 C29 1.461953
C27 H52 1.081985
C27 C28 1.386960
C28 H53 1.081976
C30 H54 1.087080
C31 H55 1.086339
C31 H57 1.089930
C31 H56 1.090017
C32 H59 1.086776
C32 H60 1.090995
C32 H58 1.091018

Solvation input

CPCM Dielectric -0.05640518Eh

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 -1459.12458927 Eh
Nuclear Repulsion 3334.68688718 Eh
Electronic Energy -4793.81147645 Eh
One Electron Energy -8620.83959095 Eh
Two Electron Energy 3827.02811450 Eh
Potential Energy -2911.96524113 Eh
Kinetic Energy 1452.84065186 Eh
Virial Ratio 2.00432528
Dispersion correction -0.035997246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.96189 -32.36101 -0.39912
y -8.50207 7.55999 -0.94208
z 3.33346 -1.55831 1.77515
μ [Debye] 5.20787

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12458927 Eh
Final Single Point Energy -1459.16058652
CPCM Dielectric -0.05640518 Eh
Nuclear Repulsion 3334.68688718 Eh
Dispersion correction -0.035997246 Eh

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