GENERAL INFO

Title: coumoxystrobin_CONF371_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422958
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 1.354694
O1 C13 1.350638
O2 C18 1.342019
O2 C21 1.413746
O3 C14 1.208771
O4 C31 1.425270
O4 C29 1.328847
O5 C30 1.322245
O5 C32 1.423851
O6 C29 1.213605
C7 C8 1.501092
C7 H33 1.091816
C7 C9 1.530367
C7 H34 1.089922
C8 C10 1.358504
C8 C14 1.455172
C9 H35 1.093652
C9 H36 1.095268
C9 C12 1.524822
C10 C15 1.493771
C10 C11 1.446296
C11 C16 1.397620
C11 C13 1.394237
C12 H37 1.093316
C12 H38 1.094483
C12 C20 1.522319
C13 C17 1.381548
C15 H39 1.085733
C15 H41 1.092123
C15 H40 1.091486
C16 H42 1.081427
C16 C19 1.379067
C17 H43 1.083149
C17 C18 1.389159
C18 C19 1.398965
C19 H44 1.080474
C20 H46 1.091136
C20 H47 1.091190
C20 H45 1.092494
C21 H48 1.095241
C21 H49 1.091213
C21 C22 1.511174
C22 C24 1.394818
C22 C23 1.401339
C23 C25 1.397569
C23 C26 1.482283
C24 C27 1.383706
C24 H50 1.084244
C25 C28 1.383463
C25 H51 1.083206
C26 C30 1.343953
C26 C29 1.469182
C27 C28 1.387431
C27 H52 1.082405
C28 H53 1.082281
C30 H54 1.087626
C31 H55 1.090248
C31 H56 1.086956
C31 H57 1.091082
C32 H59 1.087049
C32 H58 1.091618
C32 H60 1.091276

Solvation input

CPCM Dielectric -0.04676854Eh

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 -1459.13335152 Eh
Nuclear Repulsion 3352.57866521 Eh
Electronic Energy -4811.71201673 Eh
One Electron Energy -8656.77019166 Eh
Two Electron Energy 3845.05817493 Eh
Potential Energy -2911.98390093 Eh
Kinetic Energy 1452.85054941 Eh
Virial Ratio 2.00432447
Dispersion correction -0.036534993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.44365 -24.59957 -2.15591
y 6.20735 -3.05250 3.15485
z 19.83459 -19.36534 0.46925
μ [Debye] 9.78550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13335152 Eh
Final Single Point Energy -1459.16988651
CPCM Dielectric -0.04676854 Eh
Nuclear Repulsion 3352.57866521 Eh
Dispersion correction -0.036534993 Eh

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