GENERAL INFO

Title: coumoxystrobin_CONF69_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422914
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 1.354676
O1 C13 1.350134
O2 C21 1.411539
O2 C18 1.341013
O3 C14 1.209143
O4 C31 1.423499
O4 C29 1.327574
O5 C32 1.424892
O5 C30 1.321814
O6 C29 1.213874
C7 C9 1.529672
C7 H33 1.091817
C7 H34 1.091071
C7 C8 1.502073
C8 C14 1.454202
C8 C10 1.359429
C9 H35 1.094319
C9 C12 1.522730
C9 H36 1.094950
C10 C15 1.494236
C10 C11 1.446281
C11 C16 1.402759
C11 C13 1.390632
C12 H37 1.094331
C12 H38 1.094527
C12 C20 1.520843
C13 C17 1.388078
C15 H39 1.085618
C15 H41 1.091558
C15 H40 1.092022
C16 H42 1.081449
C16 C19 1.373312
C17 H43 1.081807
C17 C18 1.386631
C18 C19 1.402164
C19 H44 1.082400
C20 H45 1.091856
C20 H47 1.091826
C20 H46 1.091217
C21 H48 1.095467
C21 H49 1.091432
C21 C22 1.512460
C22 C23 1.400589
C22 C24 1.395817
C23 C26 1.482203
C23 C25 1.398659
C24 C27 1.382598
C24 H50 1.084366
C25 H51 1.083195
C25 C28 1.382738
C26 C29 1.469223
C26 C30 1.344247
C27 H52 1.082420
C27 C28 1.387948
C28 H53 1.082372
C30 H54 1.087559
C31 H55 1.091244
C31 H57 1.087114
C31 H56 1.089629
C32 H59 1.091140
C32 H60 1.091457
C32 H58 1.087103

Solvation input

CPCM Dielectric -0.04466498Eh

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 -1459.13419373 Eh
Nuclear Repulsion 3344.27427614 Eh
Electronic Energy -4803.40846988 Eh
One Electron Energy -8640.19864365 Eh
Two Electron Energy 3836.79017377 Eh
Potential Energy -2911.97552346 Eh
Kinetic Energy 1452.84132973 Eh
Virial Ratio 2.00433142
Dispersion correction -0.036003752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.56369 -31.12053 -1.55685
y -2.52488 0.23208 -2.29281
z 11.29645 -10.73332 0.56312
μ [Debye] 7.18832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13419373 Eh
Final Single Point Energy -1459.17019749
CPCM Dielectric -0.04466498 Eh
Nuclear Repulsion 3344.27427614 Eh
Dispersion correction -0.036003752 Eh

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