GENERAL INFO

Title: coumoxystrobin_CONF128_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422836
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 1.356059
O1 C13 1.353968
O2 C18 1.343584
O2 C21 1.414227
O3 C14 1.213038
O4 C31 1.426088
O4 C29 1.328077
O5 C30 1.323096
O5 C32 1.427052
O6 C29 1.216505
C7 C9 1.530381
C7 C8 1.501285
C7 H34 1.090919
C7 H33 1.090708
C8 C14 1.450590
C8 C10 1.360124
C9 C12 1.524846
C9 H35 1.094218
C9 H36 1.093777
C10 C11 1.444897
C10 C15 1.493236
C11 C16 1.402591
C11 C13 1.389481
C12 C20 1.521873
C12 H37 1.094281
C12 H38 1.092882
C13 C17 1.387499
C15 H39 1.090919
C15 H41 1.092076
C15 H40 1.085093
C16 H42 1.081022
C16 C19 1.372998
C17 H43 1.081588
C17 C18 1.386050
C18 C19 1.401711
C19 H44 1.082088
C20 H45 1.090666
C20 H47 1.090681
C20 H46 1.091895
C21 H49 1.090999
C21 C22 1.512097
C21 H48 1.094831
C22 C23 1.400229
C22 C24 1.395368
C23 C26 1.482594
C23 C25 1.397943
C24 H50 1.083760
C24 C27 1.383407
C25 H51 1.083132
C25 C28 1.383247
C26 C30 1.344585
C26 C29 1.466488
C27 C28 1.387864
C27 H52 1.081951
C28 H53 1.081972
C30 H54 1.087368
C31 H57 1.090479
C31 H56 1.086254
C31 H55 1.089524
C32 H58 1.086349
C32 H59 1.090432
C32 H60 1.090796

Solvation input

CPCM Dielectric -0.05608384Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12330761 Eh
Nuclear Repulsion 3347.38689838 Eh
Electronic Energy -4806.51020598 Eh
One Electron Energy -8646.68451243 Eh
Two Electron Energy 3840.17430645 Eh
Potential Energy -2911.96385379 Eh
Kinetic Energy 1452.84054618 Eh
Virial Ratio 2.00432447
Dispersion correction -0.036270042 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.43222 -29.11848 -1.68626
y -1.16808 -1.30548 -2.47356
z 12.10747 -11.94086 0.16661
μ [Debye] 7.62103

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12330761 Eh
Final Single Point Energy -1459.15957765
CPCM Dielectric -0.05608384 Eh
Nuclear Repulsion 3347.38689838 Eh
Dispersion correction -0.036270042 Eh

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