GENERAL INFO

Title: coumoxystrobin_CONF186_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423032
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 1.349664
O1 C14 1.355070
O2 C21 1.414117
O2 C18 1.341494
O3 C14 1.209260
O4 C29 1.329438
O4 C31 1.423786
O5 C30 1.322715
O5 C32 1.423005
O6 C29 1.213552
C7 H34 1.090117
C7 C8 1.501281
C7 H33 1.091724
C7 C9 1.530851
C8 C14 1.453400
C8 C10 1.359631
C9 H36 1.095300
C9 H35 1.093719
C9 C12 1.524945
C10 C15 1.494025
C10 C11 1.445732
C11 C16 1.403295
C11 C13 1.389617
C12 H37 1.093357
C12 H38 1.094494
C12 C20 1.522021
C13 C17 1.387880
C15 H40 1.085626
C15 H41 1.091586
C15 H39 1.091921
C16 H42 1.081420
C16 C19 1.373097
C17 H43 1.081282
C17 C18 1.385683
C18 C19 1.402578
C19 H44 1.082479
C20 H47 1.092474
C20 H45 1.091085
C20 H46 1.091143
C21 H48 1.091427
C21 C22 1.510788
C21 H49 1.095428
C22 C24 1.393115
C22 C23 1.401065
C23 C26 1.481501
C23 C25 1.396218
C24 C27 1.384694
C24 H50 1.084314
C25 H51 1.083054
C25 C28 1.385032
C26 C30 1.346280
C26 C29 1.464269
C27 H52 1.082352
C27 C28 1.386718
C28 H53 1.082326
C30 H54 1.087563
C31 H55 1.087027
C31 H56 1.090550
C31 H57 1.090614
C32 H59 1.091807
C32 H58 1.091422
C32 H60 1.087327

Solvation input

CPCM Dielectric -0.04490126Eh

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 -1459.13457817 Eh
Nuclear Repulsion 3352.90395337 Eh
Electronic Energy -4812.03853155 Eh
One Electron Energy -8656.94512700 Eh
Two Electron Energy 3844.90659545 Eh
Potential Energy -2911.98724714 Eh
Kinetic Energy 1452.85266897 Eh
Virial Ratio 2.00432384
Dispersion correction -0.036414706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.34492 -30.55434 -0.20943
y -14.68991 14.01373 -0.67618
z 5.38018 -3.70831 1.67188
μ [Debye] 4.61477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13457817 Eh
Final Single Point Energy -1459.17099288
CPCM Dielectric -0.04490126 Eh
Nuclear Repulsion 3352.90395337 Eh
Dispersion correction -0.036414706 Eh

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