GENERAL INFO

Title: coumoxystrobin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422990
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 1.355096
O1 C13 1.349265
O2 C21 1.420911
O2 C18 1.342170
O3 C14 1.210071
O4 C29 1.329622
O4 C31 1.425301
O5 C30 1.320693
O5 C32 1.425957
O6 C29 1.212593
C7 H33 1.091750
C7 C9 1.532381
C7 H34 1.090267
C7 C8 1.504288
C8 C10 1.360247
C8 C14 1.453765
C9 H35 1.094424
C9 C12 1.522903
C9 H36 1.094842
C10 C15 1.493854
C10 C11 1.445416
C11 C13 1.389695
C11 C16 1.403462
C12 C20 1.521274
C12 H37 1.093859
C12 H38 1.094104
C13 C17 1.386725
C15 H39 1.091323
C15 H40 1.085559
C15 H41 1.091889
C16 H42 1.081447
C16 C19 1.373871
C17 H43 1.079562
C17 C18 1.385773
C18 C19 1.402578
C19 H44 1.082396
C20 H47 1.091970
C20 H46 1.091102
C20 H45 1.092171
C21 H48 1.093645
C21 H49 1.090910
C21 C22 1.508721
C22 C24 1.393001
C22 C23 1.399677
C23 C26 1.482773
C23 C25 1.395139
C24 C27 1.385207
C24 H50 1.083181
C25 H51 1.083069
C25 C28 1.384716
C26 C30 1.347379
C26 C29 1.466921
C27 H52 1.082435
C27 C28 1.387532
C28 H53 1.082393
C30 H54 1.087952
C31 H56 1.090549
C31 H55 1.090374
C31 H57 1.086955
C32 H58 1.090560
C32 H59 1.090933
C32 H60 1.086011

Solvation input

CPCM Dielectric -0.03965563Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13828817 Eh
Nuclear Repulsion 3270.56146921 Eh
Electronic Energy -4729.69975737 Eh
One Electron Energy -8492.54784973 Eh
Two Electron Energy 3762.84809236 Eh
Potential Energy -2911.97351806 Eh
Kinetic Energy 1452.83522989 Eh
Virial Ratio 2.00433845
Dispersion correction -0.032908159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.75624 -27.28580 0.47045
y 1.10222 0.91645 2.01867
z -11.09274 10.97509 -0.11765
μ [Debye] 5.27703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13828817 Eh
Final Single Point Energy -1459.17119632
CPCM Dielectric -0.03965563 Eh
Nuclear Repulsion 3270.56146921 Eh
Dispersion correction -0.032908159 Eh

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