GENERAL INFO

Title: coumoxystrobin_CONF242_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423010
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 1.354678
O1 C13 1.351388
O2 C18 1.342255
O2 C21 1.415344
O3 C14 1.209002
O4 C29 1.330903
O4 C31 1.424768
O5 C30 1.324877
O5 C32 1.423059
O6 C29 1.212554
C7 H33 1.091578
C7 C8 1.501989
C7 H34 1.091196
C7 C9 1.529683
C8 C14 1.454631
C8 C10 1.358984
C9 C12 1.522636
C9 H36 1.094728
C9 H35 1.095077
C10 C15 1.494211
C10 C11 1.446597
C11 C13 1.394190
C11 C16 1.397904
C12 H37 1.094488
C12 H38 1.094218
C12 C20 1.520760
C13 C17 1.381092
C15 H39 1.091833
C15 H40 1.091539
C15 H41 1.085552
C16 H42 1.081443
C16 C19 1.379615
C17 C18 1.389686
C17 H43 1.083169
C18 C19 1.398509
C19 H44 1.080638
C20 H45 1.091953
C20 H47 1.091987
C20 H46 1.091083
C21 H49 1.094757
C21 H48 1.091121
C21 C22 1.509831
C22 C24 1.392886
C22 C23 1.400960
C23 C26 1.481312
C23 C25 1.395607
C24 C27 1.384997
C24 H50 1.084176
C25 H51 1.083060
C25 C28 1.384763
C26 C29 1.462452
C26 C30 1.346167
C27 C28 1.386718
C27 H52 1.082358
C28 H53 1.082330
C30 H54 1.086492
C31 H57 1.086943
C31 H55 1.090452
C31 H56 1.090564
C32 H60 1.091896
C32 H58 1.087241
C32 H59 1.091545

Solvation input

CPCM Dielectric -0.04505802Eh

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 -1459.13562044 Eh
Nuclear Repulsion 3337.82986064 Eh
Electronic Energy -4796.96548108 Eh
One Electron Energy -8626.58875135 Eh
Two Electron Energy 3829.62327027 Eh
Potential Energy -2911.98529512 Eh
Kinetic Energy 1452.84967467 Eh
Virial Ratio 2.00432663
Dispersion correction -0.035626499 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.31063 -31.27762 1.03301
y -7.47261 8.71046 1.23786
z -15.85532 13.70184 -2.15347
μ [Debye] 6.83779

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13562044 Eh
Final Single Point Energy -1459.17124694
CPCM Dielectric -0.04505802 Eh
Nuclear Repulsion 3337.82986064 Eh
Dispersion correction -0.035626499 Eh

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