GENERAL INFO

Title: coumoxystrobin_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422710
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 1.352976
O1 C14 1.356753
O2 C18 1.343664
O2 C21 1.414071
O3 C14 1.213187
O4 C29 1.329255
O4 C31 1.426157
O5 C30 1.323662
O5 C32 1.426654
O6 C29 1.216346
C7 C8 1.504259
C7 H33 1.090010
C7 H34 1.091496
C7 C9 1.531526
C8 C10 1.360816
C8 C14 1.450442
C9 H36 1.094097
C9 H35 1.094621
C9 C12 1.522794
C10 C11 1.444462
C10 C15 1.493073
C11 C16 1.403403
C11 C13 1.389053
C12 C20 1.521141
C12 H38 1.093670
C12 H37 1.094631
C13 C17 1.387791
C15 H41 1.090695
C15 H40 1.085288
C15 H39 1.091946
C16 H42 1.081162
C16 C19 1.372842
C17 H43 1.081381
C17 C18 1.385167
C18 C19 1.402351
C19 H44 1.082038
C20 H45 1.091637
C20 H46 1.090691
C20 H47 1.091729
C21 H48 1.091222
C21 H49 1.095086
C21 C22 1.511396
C22 C24 1.393659
C22 C23 1.400852
C23 C26 1.481240
C23 C25 1.397249
C24 H50 1.083951
C24 C27 1.384225
C25 H51 1.082812
C25 C28 1.384357
C26 C29 1.462315
C26 C30 1.346724
C27 H52 1.082027
C27 C28 1.387299
C28 H53 1.081995
C30 H54 1.086912
C31 H55 1.089818
C31 H56 1.089989
C31 H57 1.086201
C32 H60 1.090799
C32 H59 1.090959
C32 H58 1.086886

Solvation input

CPCM Dielectric -0.05589807Eh

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 -1459.12415799 Eh
Nuclear Repulsion 3403.58384280 Eh
Electronic Energy -4862.70800079 Eh
One Electron Energy -8758.39076768 Eh
Two Electron Energy 3895.68276689 Eh
Potential Energy -2911.96381875 Eh
Kinetic Energy 1452.83966076 Eh
Virial Ratio 2.00432566
Dispersion correction -0.037755414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.46712 -23.71989 -0.25277
y -16.74844 16.40710 -0.34134
z 4.19208 -2.30757 1.88451
μ [Debye] 4.91020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12415799 Eh
Final Single Point Energy -1459.1619134
CPCM Dielectric -0.05589807 Eh
Nuclear Repulsion 3403.5838428 Eh
Dispersion correction -0.037755414 Eh

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