GENERAL INFO

Title: coumoxystrobin_CONF186_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422806
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 1.353567
O1 C14 1.356254
O2 C21 1.415326
O2 C18 1.343946
O3 C14 1.212946
O4 C29 1.329522
O4 C31 1.426062
O5 C30 1.323155
O5 C32 1.426380
O6 C29 1.216538
C7 H34 1.089816
C7 C8 1.501049
C7 H33 1.091657
C7 C9 1.530696
C8 C14 1.450147
C8 C10 1.360385
C9 H36 1.095007
C9 H35 1.093438
C9 C12 1.524594
C10 C15 1.493094
C10 C11 1.444485
C11 C16 1.403354
C11 C13 1.388791
C12 H37 1.092893
C12 H38 1.094219
C12 C20 1.521946
C13 C17 1.387767
C15 H40 1.085254
C15 H41 1.091396
C15 H39 1.091695
C16 H42 1.081101
C16 C19 1.372613
C17 H43 1.081395
C17 C18 1.385339
C18 C19 1.402323
C19 H44 1.082235
C20 H47 1.092087
C20 H45 1.090825
C20 H46 1.090785
C21 H48 1.091158
C21 C22 1.511086
C21 H49 1.094817
C22 C24 1.393467
C22 C23 1.401129
C23 C26 1.481616
C23 C25 1.396466
C24 C27 1.384748
C24 H50 1.084007
C25 H51 1.082898
C25 C28 1.385021
C26 C30 1.347017
C26 C29 1.461702
C27 H52 1.082036
C27 C28 1.386996
C28 H53 1.082000
C30 H54 1.087022
C31 H55 1.086321
C31 H56 1.089959
C31 H57 1.089990
C32 H59 1.090863
C32 H58 1.090828
C32 H60 1.086845

Solvation input

CPCM Dielectric -0.05617882Eh

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 -1459.12425409 Eh
Nuclear Repulsion 3360.69512160 Eh
Electronic Energy -4819.81937569 Eh
One Electron Energy -8672.59997041 Eh
Two Electron Energy 3852.78059471 Eh
Potential Energy -2911.96750931 Eh
Kinetic Energy 1452.84325522 Eh
Virial Ratio 2.00432325
Dispersion correction -0.036840483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.00521 -30.25039 -0.24518
y -15.19421 14.41491 -0.77930
z 5.31005 -3.49698 1.81307
μ [Debye] 5.05468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12425409 Eh
Final Single Point Energy -1459.16109457
CPCM Dielectric -0.05617882 Eh
Nuclear Repulsion 3360.6951216 Eh
Dispersion correction -0.036840483 Eh

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