GENERAL INFO

Title: coumoxystrobin_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422920
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 1.349364
O1 C14 1.354205
O2 C18 1.342811
O2 C21 1.420822
O3 C14 1.209849
O4 C31 1.425188
O4 C29 1.329608
O5 C30 1.320854
O5 C32 1.425939
O6 C29 1.212464
C7 H33 1.090108
C7 H34 1.091408
C7 C8 1.502856
C7 C9 1.533729
C8 C14 1.455099
C8 C10 1.360579
C9 H36 1.094225
C9 H35 1.094243
C9 C12 1.523259
C10 C11 1.447383
C10 C15 1.493878
C11 C13 1.389664
C11 C16 1.403435
C12 H38 1.094348
C12 H37 1.093789
C12 C20 1.521293
C13 C17 1.386774
C15 H41 1.091487
C15 H39 1.084774
C15 H40 1.091774
C16 H42 1.081320
C16 C19 1.373993
C17 H43 1.079698
C17 C18 1.385702
C18 C19 1.402128
C19 H44 1.082387
C20 H47 1.091939
C20 H46 1.091975
C20 H45 1.091133
C21 H48 1.093766
C21 H49 1.090926
C21 C22 1.508833
C22 C23 1.399494
C22 C24 1.392956
C23 C26 1.482812
C23 C25 1.394922
C24 C27 1.385311
C24 H50 1.083113
C25 H51 1.083097
C25 C28 1.384798
C26 C30 1.347288
C26 C29 1.466313
C27 H52 1.082399
C27 C28 1.387483
C28 H53 1.082400
C30 H54 1.087875
C31 H56 1.090530
C31 H55 1.090432
C31 H57 1.086921
C32 H59 1.090945
C32 H58 1.090388
C32 H60 1.086003

Solvation input

CPCM Dielectric -0.03954903Eh

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 -1459.13807684 Eh
Nuclear Repulsion 3265.64505132 Eh
Electronic Energy -4724.78312815 Eh
One Electron Energy -8482.57438303 Eh
Two Electron Energy 3757.79125488 Eh
Potential Energy -2911.97339655 Eh
Kinetic Energy 1452.83531971 Eh
Virial Ratio 2.00433825
Dispersion correction -0.033072653 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.95050 -28.39330 0.55720
y 3.38277 -1.33824 2.04453
z -11.01073 10.91803 -0.09270
μ [Debye] 5.39147

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13807684 Eh
Final Single Point Energy -1459.17114949
CPCM Dielectric -0.03954903 Eh
Nuclear Repulsion 3265.64505132 Eh
Dispersion correction -0.033072653 Eh

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