GENERAL INFO

Title: coumoxystrobin_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423074
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 1.353795
O1 C13 1.349456
O2 C21 1.413113
O2 C18 1.340629
O3 C14 1.209326
O4 C31 1.423800
O4 C29 1.328000
O5 C32 1.424269
O5 C30 1.321997
O6 C29 1.213587
C7 C8 1.502575
C7 H34 1.089846
C7 H33 1.091903
C7 C9 1.533003
C8 C10 1.360363
C8 C14 1.455450
C9 H35 1.094222
C9 H36 1.093704
C9 C12 1.522268
C10 C15 1.494069
C10 C11 1.447300
C11 C16 1.403044
C11 C13 1.389742
C12 H37 1.094476
C12 H38 1.093930
C12 C20 1.521217
C13 C17 1.386940
C15 H41 1.091487
C15 H39 1.084681
C15 H40 1.091936
C16 H42 1.081306
C16 C19 1.373794
C17 H43 1.081285
C17 C18 1.385975
C18 C19 1.402202
C19 H44 1.082412
C20 H45 1.091975
C20 H47 1.091996
C20 H46 1.091128
C21 C22 1.511714
C21 H48 1.095554
C21 H49 1.091156
C22 C23 1.400313
C22 C24 1.394797
C23 C25 1.397673
C23 C26 1.481918
C24 C27 1.383248
C24 H50 1.084157
C25 H51 1.083327
C25 C28 1.383109
C26 C29 1.468407
C26 C30 1.343863
C27 H52 1.082315
C27 C28 1.387606
C28 H53 1.082342
C30 H54 1.087537
C31 H56 1.091197
C31 H57 1.090118
C31 H55 1.087069
C32 H59 1.091502
C32 H58 1.091308
C32 H60 1.087007

Solvation input

CPCM Dielectric -0.04473523Eh

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 -1459.13332961 Eh
Nuclear Repulsion 3363.03724411 Eh
Electronic Energy -4822.17057372 Eh
One Electron Energy -8677.76988044 Eh
Two Electron Energy 3855.59930673 Eh
Potential Energy -2911.99173500 Eh
Kinetic Energy 1452.85840539 Eh
Virial Ratio 2.00431902
Dispersion correction -0.036495176 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.69238 -28.16836 -1.47598
y -1.41379 -0.35682 -1.77061
z 10.36457 -8.80388 1.56069
μ [Debye] 7.07576

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13332961 Eh
Final Single Point Energy -1459.16982479
CPCM Dielectric -0.04473523 Eh
Nuclear Repulsion 3363.03724411 Eh
Dispersion correction -0.036495176 Eh

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