GENERAL INFO

Title: coumoxystrobin_CONF320_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422976
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 1.355111
O1 C13 1.350608
O2 C18 1.341835
O2 C21 1.414879
O3 C14 1.208709
O4 C31 1.425119
O4 C29 1.328908
O5 C30 1.322531
O5 C32 1.423548
O6 C29 1.213530
C7 H34 1.091408
C7 C8 1.501557
C7 H33 1.091402
C7 C9 1.529294
C8 C10 1.358620
C8 C14 1.455262
C9 H35 1.094518
C9 C12 1.522822
C9 H36 1.095118
C10 C11 1.446146
C10 C15 1.493664
C11 C16 1.397662
C11 C13 1.394176
C12 H37 1.094305
C12 C20 1.520689
C12 H38 1.094642
C13 C17 1.381544
C15 H39 1.092053
C15 H40 1.085537
C15 H41 1.091445
C16 H42 1.081444
C16 C19 1.378813
C17 H43 1.083157
C17 C18 1.389299
C18 C19 1.399076
C19 H44 1.080326
C20 H46 1.091106
C20 H45 1.092021
C20 H47 1.091815
C21 C22 1.510771
C21 H48 1.095164
C21 H49 1.091116
C22 C24 1.394481
C22 C23 1.400785
C23 C26 1.482349
C23 C25 1.396796
C24 C27 1.384165
C24 H50 1.084226
C25 C28 1.383835
C25 H51 1.083247
C26 C30 1.343775
C26 C29 1.468714
C27 C28 1.387250
C27 H52 1.082403
C28 H53 1.082287
C30 H54 1.087520
C31 H56 1.090096
C31 H57 1.086923
C31 H55 1.091030
C32 H60 1.087114
C32 H59 1.091555
C32 H58 1.091236

Solvation input

CPCM Dielectric -0.04666597Eh

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 -1459.13488417 Eh
Nuclear Repulsion 3333.01178963 Eh
Electronic Energy -4792.14667380 Eh
One Electron Energy -8617.68561357 Eh
Two Electron Energy 3825.53893977 Eh
Potential Energy -2911.98661875 Eh
Kinetic Energy 1452.85173458 Eh
Virial Ratio 2.00432470
Dispersion correction -0.035575152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.86024 -24.11095 -2.25071
y 4.61863 -1.41465 3.20398
z 20.68475 -20.27459 0.41016
μ [Debye] 10.00688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13488417 Eh
Final Single Point Energy -1459.17045932
CPCM Dielectric -0.04666597 Eh
Nuclear Repulsion 3333.01178963 Eh
Dispersion correction -0.035575152 Eh

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