GENERAL INFO

Title: coumoxystrobin_CONF337_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422967
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 1.349601
O1 C14 1.355006
O2 C21 1.414736
O2 C18 1.341003
O3 C14 1.209263
O4 C29 1.330658
O4 C31 1.424940
O5 C30 1.324227
O5 C32 1.422441
O6 C29 1.212533
C7 H34 1.090072
C7 H33 1.091560
C7 C8 1.501116
C7 C9 1.531150
C8 C14 1.453305
C8 C10 1.359611
C9 C12 1.524853
C9 H36 1.095384
C9 H35 1.093819
C10 C15 1.493970
C10 C11 1.445372
C11 C16 1.403355
C11 C13 1.389633
C12 H38 1.094441
C12 H37 1.093402
C12 C20 1.521938
C13 C17 1.387803
C15 H40 1.085699
C15 H41 1.091584
C15 H39 1.091981
C16 H42 1.081483
C16 C19 1.372902
C17 C18 1.385450
C17 H43 1.081234
C18 C19 1.402825
C19 H44 1.082429
C20 H46 1.091171
C20 H47 1.092485
C20 H45 1.091046
C21 H48 1.091255
C21 H49 1.095353
C21 C22 1.511239
C22 C24 1.393302
C22 C23 1.400668
C23 C26 1.481096
C23 C25 1.395751
C24 H50 1.084317
C24 C27 1.384542
C25 C28 1.384816
C25 H51 1.082964
C26 C30 1.346892
C26 C29 1.462886
C27 H52 1.082357
C27 C28 1.386835
C28 H53 1.082319
C30 H54 1.086639
C31 H57 1.090584
C31 H56 1.087104
C31 H55 1.090480
C32 H59 1.091935
C32 H58 1.091596
C32 H60 1.087402

Solvation input

CPCM Dielectric -0.04687455Eh

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 -1459.13357943 Eh
Nuclear Repulsion 3364.49509220 Eh
Electronic Energy -4823.62867163 Eh
One Electron Energy -8680.07420232 Eh
Two Electron Energy 3856.44553069 Eh
Potential Energy -2911.98898016 Eh
Kinetic Energy 1452.85540073 Eh
Virial Ratio 2.00432127
Dispersion correction -0.036634223 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.05775 -31.16386 0.89388
y -17.79415 16.30889 -1.48525
z 10.08665 -6.92264 3.16401
μ [Debye] 9.17020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13357943 Eh
Final Single Point Energy -1459.17021365
CPCM Dielectric -0.04687455 Eh
Nuclear Repulsion 3364.4950922 Eh
Dispersion correction -0.036634223 Eh

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