GENERAL INFO

Title: coumoxystrobin_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422922
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 1.349651
O1 C14 1.354189
O2 C18 1.342573
O2 C21 1.420657
O3 C14 1.209920
O4 C31 1.425127
O4 C29 1.329357
O5 C30 1.320939
O5 C32 1.426449
O6 C29 1.212575
C7 H33 1.090115
C7 H34 1.091403
C7 C8 1.502866
C7 C9 1.533578
C8 C14 1.455302
C8 C10 1.360584
C9 H36 1.094256
C9 H35 1.094238
C9 C12 1.523439
C10 C11 1.447313
C10 C15 1.493929
C11 C13 1.389601
C11 C16 1.403532
C12 H37 1.093836
C12 H38 1.094403
C12 C20 1.521132
C13 C17 1.386792
C15 H41 1.084740
C15 H40 1.091621
C15 H39 1.091729
C16 H42 1.081325
C16 C19 1.373926
C17 H43 1.079615
C17 C18 1.385809
C18 C19 1.402263
C19 H44 1.082402
C20 H45 1.091948
C20 H47 1.091959
C20 H46 1.091172
C21 H48 1.093853
C21 H49 1.090959
C21 C22 1.508765
C22 C24 1.392863
C22 C23 1.399631
C23 C26 1.482794
C23 C25 1.394894
C24 C27 1.385404
C24 H50 1.083122
C25 H51 1.083134
C25 C28 1.384845
C26 C30 1.347282
C26 C29 1.466572
C27 H52 1.082423
C27 C28 1.387514
C28 H53 1.082408
C30 H54 1.087977
C31 H55 1.090592
C31 H57 1.090421
C31 H56 1.086937
C32 H59 1.091331
C32 H58 1.091258
C32 H60 1.086698

Solvation input

CPCM Dielectric -0.03960080Eh

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 -1459.13813807 Eh
Nuclear Repulsion 3262.36045515 Eh
Electronic Energy -4721.49859322 Eh
One Electron Energy -8476.02059644 Eh
Two Electron Energy 3754.52200322 Eh
Potential Energy -2911.96630470 Eh
Kinetic Energy 1452.82816663 Eh
Virial Ratio 2.00434323
Dispersion correction -0.032941369 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.01711 -28.48359 0.53352
y 3.44641 -1.43141 2.01500
z -10.67994 10.61168 -0.06826
μ [Debye] 5.30105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13813807 Eh
Final Single Point Energy -1459.17107944
CPCM Dielectric -0.0396008 Eh
Nuclear Repulsion 3262.36045515 Eh
Dispersion correction -0.032941369 Eh

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