GENERAL INFO

Title: coumoxystrobin_CONF240_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423012
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 1.355240
O1 C13 1.351606
O2 C18 1.342589
O2 C21 1.416713
O3 C14 1.208924
O4 C29 1.331116
O4 C31 1.425044
O5 C30 1.325194
O5 C32 1.422434
O6 C29 1.212316
C7 H33 1.091491
C7 C8 1.501505
C7 H34 1.091230
C7 C9 1.529831
C8 C14 1.454933
C8 C10 1.358754
C9 C12 1.522732
C9 H36 1.094754
C9 H35 1.095159
C10 C15 1.494377
C10 C11 1.446170
C11 C13 1.394125
C11 C16 1.397633
C12 H38 1.094216
C12 C20 1.520608
C12 H37 1.094512
C13 C17 1.381701
C15 H40 1.091999
C15 H41 1.091369
C15 H39 1.085513
C16 H42 1.081318
C16 C19 1.378753
C17 C18 1.389686
C17 H43 1.083301
C18 C19 1.398510
C19 H44 1.080378
C20 H47 1.091985
C20 H46 1.091129
C20 H45 1.091927
C21 H49 1.094712
C21 H48 1.090910
C21 C22 1.510437
C22 C24 1.392879
C22 C23 1.401323
C23 C26 1.481061
C23 C25 1.395449
C24 C27 1.385005
C24 H50 1.084132
C25 H51 1.082908
C25 C28 1.384722
C26 C29 1.463097
C26 C30 1.346264
C27 H52 1.082387
C27 C28 1.386546
C28 H53 1.082269
C30 H54 1.086555
C31 H55 1.086882
C31 H56 1.090483
C31 H57 1.090485
C32 H60 1.091964
C32 H59 1.091685
C32 H58 1.087273

Solvation input

CPCM Dielectric -0.04481961Eh

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 -1459.13529210 Eh
Nuclear Repulsion 3345.48222889 Eh
Electronic Energy -4804.61752099 Eh
One Electron Energy -8641.89832763 Eh
Two Electron Energy 3837.28080664 Eh
Potential Energy -2911.98715293 Eh
Kinetic Energy 1452.85186083 Eh
Virial Ratio 2.00432489
Dispersion correction -0.035841767 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.72097 -30.75617 0.96480
y -7.66633 8.86347 1.19714
z -16.28195 14.18617 -2.09578
μ [Debye] 6.60685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1352921 Eh
Final Single Point Energy -1459.17113387
CPCM Dielectric -0.04481961 Eh
Nuclear Repulsion 3345.48222889 Eh
Dispersion correction -0.035841767 Eh

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