GENERAL INFO

Title: coumoxystrobin_CONF202_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423023
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 1.349034
O1 C14 1.355264
O2 C18 1.341230
O2 C21 1.413794
O3 C14 1.209538
O4 C29 1.329604
O4 C31 1.423463
O5 C30 1.323088
O5 C32 1.422827
O6 C29 1.213289
C7 H34 1.092365
C7 C8 1.504251
C7 H33 1.090374
C7 C9 1.533368
C8 C14 1.454659
C8 C10 1.359658
C9 H36 1.093482
C9 H35 1.094790
C9 C12 1.529192
C10 C15 1.494008
C10 C11 1.445709
C11 C16 1.403441
C11 C13 1.389786
C12 C20 1.523574
C12 H37 1.093810
C12 H38 1.093434
C13 C17 1.388271
C15 H40 1.085722
C15 H41 1.091045
C15 H39 1.092389
C16 H42 1.081462
C16 C19 1.373539
C17 H43 1.081458
C17 C18 1.385686
C18 C19 1.402842
C19 H44 1.082474
C20 H45 1.089130
C20 H47 1.091520
C20 H46 1.092559
C21 H48 1.091462
C21 H49 1.095452
C21 C22 1.510157
C22 C24 1.393001
C22 C23 1.400902
C23 C26 1.481489
C23 C25 1.396033
C24 H50 1.084264
C24 C27 1.384707
C25 H51 1.082966
C25 C28 1.384861
C26 C29 1.464006
C26 C30 1.345782
C27 H52 1.082352
C27 C28 1.386775
C28 H53 1.082339
C30 H54 1.087521
C31 H56 1.090558
C31 H57 1.090633
C31 H55 1.087143
C32 H58 1.091808
C32 H60 1.091553
C32 H59 1.086799

Solvation input

CPCM Dielectric -0.04433215Eh

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 -1459.13134042 Eh
Nuclear Repulsion 3400.89945362 Eh
Electronic Energy -4860.03079404 Eh
One Electron Energy -8753.05681775 Eh
Two Electron Energy 3893.02602371 Eh
Potential Energy -2911.98173280 Eh
Kinetic Energy 1452.85039238 Eh
Virial Ratio 2.00432319
Dispersion correction -0.038035231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.98894 -22.15892 -0.16998
y -14.54115 13.92145 -0.61969
z 2.98464 -1.28556 1.69907
μ [Debye] 4.61724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13134042 Eh
Final Single Point Energy -1459.16937565
CPCM Dielectric -0.04433215 Eh
Nuclear Repulsion 3400.89945362 Eh
Dispersion correction -0.038035231 Eh

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