GENERAL INFO

Title: coumoxystrobin_CONF771_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422900
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 1.355288
O1 C13 1.350672
O2 C18 1.344187
O2 C21 1.418272
O3 C14 1.208746
O4 C31 1.425194
O4 C29 1.328863
O5 C32 1.425272
O5 C30 1.321879
O6 C29 1.212557
C7 H34 1.091141
C7 H33 1.091527
C7 C8 1.501634
C7 C9 1.529719
C8 C10 1.358675
C8 C14 1.455047
C9 C12 1.522263
C9 H35 1.095095
C9 H36 1.094569
C10 C11 1.446022
C10 C15 1.493951
C11 C13 1.394372
C11 C16 1.397202
C12 C20 1.520804
C12 H37 1.094692
C12 H38 1.094215
C13 C17 1.382021
C15 H41 1.091554
C15 H40 1.085478
C15 H39 1.091724
C16 H42 1.081524
C16 C19 1.378989
C17 C18 1.390017
C17 H43 1.083155
C18 C19 1.399445
C19 H44 1.079194
C20 H47 1.091765
C20 H45 1.091147
C20 H46 1.091995
C21 H49 1.091222
C21 H48 1.094375
C21 C22 1.508036
C22 C24 1.391758
C22 C23 1.399850
C23 C25 1.393780
C23 C26 1.482755
C24 H50 1.082988
C24 C27 1.385949
C25 H51 1.083145
C25 C28 1.385707
C26 C30 1.345683
C26 C29 1.467171
C27 C28 1.387100
C27 H52 1.082410
C28 H53 1.082326
C30 H54 1.087844
C31 H56 1.086899
C31 H55 1.090579
C31 H57 1.090400
C32 H60 1.091352
C32 H58 1.091306
C32 H59 1.087035

Solvation input

CPCM Dielectric -0.04457786Eh

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 -1459.13730577 Eh
Nuclear Repulsion 3135.95865243 Eh
Electronic Energy -4595.09595820 Eh
One Electron Energy -8222.18782640 Eh
Two Electron Energy 3627.09186820 Eh
Potential Energy -2911.97920386 Eh
Kinetic Energy 1452.84189809 Eh
Virial Ratio 2.00433317
Dispersion correction -0.030640960 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.84627 -30.46125 -1.61497
y -19.63320 16.58060 -3.05260
z -5.06771 3.30433 -1.76338
μ [Debye] 9.85615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13730577 Eh
Final Single Point Energy -1459.16794673
CPCM Dielectric -0.04457786 Eh
Nuclear Repulsion 3135.95865243 Eh
Dispersion correction -0.030640960 Eh

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