GENERAL INFO

Title: coumoxystrobin_CONF922_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422884
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 1.356437
O1 C13 1.348644
O2 C18 1.337707
O2 C21 1.423603
O3 C14 1.209506
O4 C29 1.329201
O4 C31 1.424863
O5 C30 1.320599
O5 C32 1.424760
O6 C29 1.212729
C7 C9 1.532462
C7 C8 1.504335
C7 H33 1.090399
C7 H34 1.091543
C8 C14 1.453769
C8 C10 1.360115
C9 C12 1.523092
C9 H35 1.094933
C9 H36 1.094488
C10 C11 1.445626
C10 C15 1.494272
C11 C13 1.389878
C11 C16 1.403686
C12 H37 1.093984
C12 H38 1.093803
C12 C20 1.521191
C13 C17 1.388340
C15 H40 1.091315
C15 H39 1.085523
C15 H41 1.091981
C16 C19 1.372781
C16 H42 1.081476
C17 H43 1.081885
C17 C18 1.386897
C18 C19 1.403765
C19 H44 1.082783
C20 H47 1.092050
C20 H46 1.091105
C20 H45 1.092141
C21 H49 1.094498
C21 H48 1.094308
C21 C22 1.497723
C22 C24 1.389298
C22 C23 1.399467
C23 C25 1.390557
C23 C26 1.483531
C24 H50 1.083657
C24 C27 1.387946
C25 H51 1.083085
C25 C28 1.388489
C26 C29 1.465251
C26 C30 1.344108
C27 H52 1.082365
C27 C28 1.386225
C28 H53 1.082539
C30 H54 1.087780
C31 H55 1.087046
C31 H56 1.090641
C31 H57 1.090600
C32 H59 1.087202
C32 H60 1.091285
C32 H58 1.091699

Solvation input

CPCM Dielectric -0.04712975Eh

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 -1459.13798390 Eh
Nuclear Repulsion 3164.87679816 Eh
Electronic Energy -4624.01478205 Eh
One Electron Energy -8280.90447631 Eh
Two Electron Energy 3656.88969426 Eh
Potential Energy -2911.98958301 Eh
Kinetic Energy 1452.85159911 Eh
Virial Ratio 2.00432693
Dispersion correction -0.030738330 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.73639 -31.20339 -0.46700
y 3.95550 -3.34058 0.61492
z -3.82009 0.75877 -3.06132
μ [Debye] 8.02496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1379839 Eh
Final Single Point Energy -1459.16872223
CPCM Dielectric -0.04712975 Eh
Nuclear Repulsion 3164.87679816 Eh
Dispersion correction -0.030738330 Eh

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