GENERAL INFO

Title: coumoxystrobin_CONF303_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422988
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 C13 1.349627
O1 C14 1.354695
O2 C18 1.340862
O2 C21 1.415600
O3 C14 1.209193
O4 C29 1.330949
O4 C31 1.424588
O5 C30 1.324331
O5 C32 1.422541
O6 C29 1.212552
C7 H34 1.091199
C7 C8 1.501525
C7 H33 1.091594
C7 C9 1.528992
C8 C14 1.453726
C8 C10 1.359476
C9 C12 1.522486
C9 H35 1.094533
C9 H36 1.095186
C10 C15 1.493811
C10 C11 1.445874
C11 C16 1.403225
C11 C13 1.389936
C12 C20 1.520649
C12 H37 1.094369
C12 H38 1.094682
C13 C17 1.387752
C15 H41 1.085509
C15 H39 1.091644
C15 H40 1.091704
C16 H42 1.081535
C16 C19 1.373553
C17 C18 1.385792
C17 H43 1.081317
C18 C19 1.402831
C19 H44 1.082509
C20 H45 1.091937
C20 H46 1.091142
C20 H47 1.092060
C21 C22 1.509912
C21 H49 1.095360
C21 H48 1.091016
C22 C24 1.392751
C22 C23 1.400551
C23 C25 1.395428
C23 C26 1.481263
C24 C27 1.384818
C24 H50 1.084157
C25 C28 1.384985
C25 H51 1.082968
C26 C30 1.346558
C26 C29 1.462756
C27 H52 1.082362
C27 C28 1.386535
C28 H53 1.082395
C30 H54 1.086499
C31 H55 1.086881
C31 H57 1.090585
C31 H56 1.090410
C32 H60 1.091775
C32 H58 1.087284
C32 H59 1.091573

Solvation input

CPCM Dielectric -0.04691310Eh

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 -1459.13571607 Eh
Nuclear Repulsion 3337.25130878 Eh
Electronic Energy -4796.38702485 Eh
One Electron Energy -8625.71940357 Eh
Two Electron Energy 3829.33237872 Eh
Potential Energy -2911.99220488 Eh
Kinetic Energy 1452.85648881 Eh
Virial Ratio 2.00432199
Dispersion correction -0.035311487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.50728 -30.78322 0.72405
y -18.89649 17.41784 -1.47864
z 8.36104 -5.04009 3.32095
μ [Debye] 9.42158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13571607 Eh
Final Single Point Energy -1459.17102756
CPCM Dielectric -0.0469131 Eh
Nuclear Repulsion 3337.25130878 Eh
Dispersion correction -0.035311487 Eh

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