GENERAL INFO

Title: coumoxystrobin_CONF228_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423017
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 1.354992
O1 C13 1.350340
O2 C18 1.342089
O2 C21 1.413844
O3 C14 1.209231
O4 C29 1.328733
O4 C31 1.425274
O5 C30 1.322456
O5 C32 1.424453
O6 C29 1.213551
C7 H34 1.091525
C7 C8 1.503982
C7 H33 1.090329
C7 C9 1.532540
C8 C10 1.359549
C8 C14 1.455432
C9 H36 1.094400
C9 C12 1.523408
C9 H35 1.095074
C10 C11 1.446046
C10 C15 1.493732
C11 C16 1.398454
C11 C13 1.394051
C12 H37 1.094590
C12 C20 1.521147
C12 H38 1.093591
C13 C17 1.381320
C15 H39 1.085612
C15 H41 1.091989
C15 H40 1.091228
C16 H42 1.081555
C16 C19 1.378849
C17 H43 1.082915
C17 C18 1.388948
C18 C19 1.399685
C19 H44 1.080561
C20 H46 1.092175
C20 H45 1.091133
C20 H47 1.091888
C21 H48 1.095074
C21 H49 1.090970
C21 C22 1.510625
C22 C24 1.394631
C22 C23 1.401169
C23 C25 1.397824
C23 C26 1.482332
C24 H50 1.084129
C24 C27 1.383707
C25 C28 1.383586
C25 H51 1.083200
C26 C30 1.344360
C26 C29 1.469282
C27 C28 1.387526
C27 H52 1.082291
C28 H53 1.082538
C30 H54 1.087674
C31 H57 1.089662
C31 H55 1.086630
C31 H56 1.091424
C32 H59 1.086991
C32 H58 1.091525
C32 H60 1.091223

Solvation input

CPCM Dielectric -0.04693298Eh

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 -1459.13296763 Eh
Nuclear Repulsion 3393.89066053 Eh
Electronic Energy -4853.02362816 Eh
One Electron Energy -8739.45364453 Eh
Two Electron Energy 3886.43001637 Eh
Potential Energy -2911.97464017 Eh
Kinetic Energy 1452.84167254 Eh
Virial Ratio 2.00433034
Dispersion correction -0.037574082 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.26630 -17.68782 -2.42152
y 2.35241 0.65876 3.01117
z 20.19865 -19.79038 0.40826
μ [Debye] 9.87631

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13296763 Eh
Final Single Point Energy -1459.17054171
CPCM Dielectric -0.04693298 Eh
Nuclear Repulsion 3393.89066053 Eh
Dispersion correction -0.037574082 Eh

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