GENERAL INFO

Title: coumoxystrobin_CONF128_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423062
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 1.354949
O1 C13 1.349951
O2 C18 1.341117
O2 C21 1.412863
O3 C14 1.209551
O4 C31 1.423791
O4 C29 1.327879
O5 C30 1.322288
O5 C32 1.424063
O6 C29 1.213729
C7 C9 1.530776
C7 H34 1.091383
C7 H33 1.090688
C7 C8 1.501680
C8 C14 1.453874
C8 C10 1.359445
C9 H35 1.094431
C9 C12 1.525200
C9 H36 1.094150
C10 C11 1.445715
C10 C15 1.494079
C11 C16 1.402507
C11 C13 1.390036
C12 C20 1.521926
C12 H37 1.094770
C12 H38 1.093358
C13 C17 1.387857
C15 H39 1.091559
C15 H41 1.092052
C15 H40 1.085415
C16 H42 1.081355
C16 C19 1.373117
C17 H43 1.081621
C17 C18 1.386305
C18 C19 1.401983
C19 H44 1.082403
C20 H45 1.091062
C20 H47 1.091186
C20 H46 1.092193
C21 H49 1.091376
C21 C22 1.512133
C21 H48 1.095517
C22 C23 1.400364
C22 C24 1.395323
C23 C26 1.482209
C23 C25 1.398072
C24 H50 1.084162
C24 C27 1.383302
C25 H51 1.083305
C25 C28 1.383108
C26 C30 1.343919
C26 C29 1.469114
C27 C28 1.387693
C27 H52 1.082334
C28 H53 1.082409
C30 H54 1.087757
C31 H57 1.091401
C31 H56 1.087044
C31 H55 1.090020
C32 H58 1.087044
C32 H59 1.091236
C32 H60 1.091621

Solvation input

CPCM Dielectric -0.04509464Eh

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 -1459.13335747 Eh
Nuclear Repulsion 3346.08921958 Eh
Electronic Energy -4805.22257705 Eh
One Electron Energy -8643.89770445 Eh
Two Electron Energy 3838.67512740 Eh
Potential Energy -2911.97818190 Eh
Kinetic Energy 1452.84482443 Eh
Virial Ratio 2.00432843
Dispersion correction -0.036137944 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.73330 -29.27362 -1.54032
y -1.37022 -0.96836 -2.33859
z 11.75608 -11.67645 0.07964
μ [Debye] 7.12062

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13335747 Eh
Final Single Point Energy -1459.16949541
CPCM Dielectric -0.04509464 Eh
Nuclear Repulsion 3346.08921958 Eh
Dispersion correction -0.036137944 Eh

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