GENERAL INFO

Title: coumoxystrobin_CONF326_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422971
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 1.355169
O1 C13 1.351438
O2 C18 1.342120
O2 C21 1.415867
O3 C14 1.209255
O4 C29 1.330813
O4 C31 1.424245
O5 C30 1.324436
O5 C32 1.423625
O6 C29 1.212228
C7 H33 1.090378
C7 H34 1.091586
C7 C8 1.501866
C7 C9 1.530897
C8 C14 1.454970
C8 C10 1.358854
C9 C12 1.525176
C9 H35 1.094651
C9 H36 1.094076
C10 C15 1.493748
C10 C11 1.446460
C11 C16 1.397432
C11 C13 1.394488
C12 H38 1.093368
C12 H37 1.094805
C12 C20 1.521845
C13 C17 1.381507
C15 H40 1.085575
C15 H39 1.091691
C15 H41 1.091664
C16 H42 1.081422
C16 C19 1.379266
C17 H43 1.083127
C17 C18 1.389673
C18 C19 1.398501
C19 H44 1.080164
C20 H45 1.091077
C20 H47 1.092145
C20 H46 1.090918
C21 H49 1.094978
C21 H48 1.090722
C21 C22 1.509757
C22 C23 1.401637
C22 C24 1.392694
C23 C25 1.395718
C23 C26 1.481036
C24 H50 1.084362
C24 C27 1.384999
C25 H51 1.083161
C25 C28 1.385079
C26 C29 1.462603
C26 C30 1.346553
C27 C28 1.387135
C27 H52 1.082247
C28 H53 1.082451
C30 H54 1.086263
C31 H57 1.087235
C31 H55 1.090973
C31 H56 1.090968
C32 H60 1.087166
C32 H58 1.091555
C32 H59 1.091716

Solvation input

CPCM Dielectric -0.04496628Eh

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 -1459.13449584 Eh
Nuclear Repulsion 3325.89676995 Eh
Electronic Energy -4785.03126579 Eh
One Electron Energy -8602.87079543 Eh
Two Electron Energy 3817.83952964 Eh
Potential Energy -2911.98322693 Eh
Kinetic Energy 1452.84873109 Eh
Virial Ratio 2.00432651
Dispersion correction -0.035644455 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.28161 -34.44035 0.84126
y -1.95070 3.32141 1.37071
z -8.72922 6.60246 -2.12676
μ [Debye] 6.77745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13449584 Eh
Final Single Point Energy -1459.1701403
CPCM Dielectric -0.04496628 Eh
Nuclear Repulsion 3325.89676995 Eh
Dispersion correction -0.035644455 Eh

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