GENERAL INFO

Title: coumoxystrobin_CONF168_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423043
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 1.354469
O1 C13 1.349350
O2 C21 1.414079
O2 C18 1.341402
O3 C14 1.209420
O4 C29 1.329483
O4 C31 1.424641
O5 C32 1.422567
O5 C30 1.322587
O6 C29 1.213451
C7 H34 1.092080
C7 H33 1.089975
C7 C8 1.502829
C7 C9 1.532752
C8 C10 1.360595
C8 C14 1.455678
C9 H35 1.093535
C9 C12 1.522721
C9 H36 1.094247
C10 C15 1.494699
C10 C11 1.447563
C11 C16 1.403234
C11 C13 1.389710
C12 C20 1.521180
C12 H37 1.093949
C12 H38 1.094534
C13 C17 1.388402
C15 H41 1.091683
C15 H39 1.091722
C15 H40 1.084680
C16 H42 1.081419
C16 C19 1.373309
C17 H43 1.081490
C17 C18 1.385628
C18 C19 1.402299
C19 H44 1.082548
C20 H46 1.092075
C20 H45 1.091104
C20 H47 1.092033
C21 H48 1.091399
C21 C22 1.510299
C21 H49 1.095358
C22 C24 1.393030
C22 C23 1.400848
C23 C26 1.481069
C23 C25 1.395927
C24 C27 1.384828
C24 H50 1.084190
C25 H51 1.083082
C25 C28 1.384735
C26 C30 1.345794
C26 C29 1.463269
C27 H52 1.082300
C27 C28 1.386806
C28 H53 1.082349
C30 H54 1.087478
C31 H55 1.090471
C31 H56 1.086993
C31 H57 1.090640
C32 H60 1.087245
C32 H58 1.091579
C32 H59 1.091806

Solvation input

CPCM Dielectric -0.04486341Eh

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 -1459.13493250 Eh
Nuclear Repulsion 3351.01949992 Eh
Electronic Energy -4810.15443242 Eh
One Electron Energy -8653.26172752 Eh
Two Electron Energy 3843.10729510 Eh
Potential Energy -2911.98425373 Eh
Kinetic Energy 1452.84932123 Eh
Virial Ratio 2.00432640
Dispersion correction -0.036365160 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.09925 -30.43848 -0.33923
y -5.09826 4.06518 -1.03308
z 7.20101 -5.70201 1.49899
μ [Debye] 4.70701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1349325 Eh
Final Single Point Energy -1459.17129766
CPCM Dielectric -0.04486341 Eh
Nuclear Repulsion 3351.01949992 Eh
Dispersion correction -0.036365160 Eh

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