GENERAL INFO

Title: coumoxystrobin_CONF310_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422984
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 1.354508
O1 C13 1.351415
O2 C18 1.342893
O2 C21 1.414746
O3 C14 1.208911
O4 C31 1.423731
O4 C29 1.329570
O5 C30 1.323109
O5 C32 1.424029
O6 C29 1.213399
C7 C8 1.501292
C7 H33 1.089856
C7 H34 1.091707
C7 C9 1.530974
C8 C10 1.358780
C8 C14 1.454625
C9 C12 1.524980
C9 H35 1.095221
C9 H36 1.093571
C10 C11 1.446653
C10 C15 1.494545
C11 C16 1.397562
C11 C13 1.394508
C12 C20 1.522288
C12 H38 1.093299
C12 H37 1.094388
C13 C17 1.381392
C15 H41 1.085735
C15 H39 1.091594
C15 H40 1.091755
C16 H42 1.081440
C16 C19 1.379660
C17 H43 1.083335
C17 C18 1.389532
C18 C19 1.398406
C19 H44 1.080447
C20 H45 1.091216
C20 H46 1.092554
C20 H47 1.091078
C21 H49 1.094940
C21 H48 1.091371
C21 C22 1.510304
C22 C23 1.401610
C22 C24 1.392954
C23 C26 1.480855
C23 C25 1.395920
C24 H50 1.084269
C24 C27 1.385267
C25 H51 1.082995
C25 C28 1.385066
C26 C30 1.345706
C26 C29 1.463633
C27 H52 1.082442
C27 C28 1.386648
C28 H53 1.082408
C30 H54 1.087474
C31 H57 1.090866
C31 H55 1.087035
C31 H56 1.090525
C32 H59 1.091868
C32 H58 1.091715
C32 H60 1.087376

Solvation input

CPCM Dielectric -0.04529766Eh

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 -1459.13461132 Eh
Nuclear Repulsion 3339.58640714 Eh
Electronic Energy -4798.72101846 Eh
One Electron Energy -8630.15663009 Eh
Two Electron Energy 3831.43561163 Eh
Potential Energy -2911.98446695 Eh
Kinetic Energy 1452.84985564 Eh
Virial Ratio 2.00432581
Dispersion correction -0.036310206 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.89880 -30.32638 -0.42758
y 0.46534 2.19296 2.65830
z -17.24448 14.43295 -2.81153
μ [Debye] 9.89477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13461132 Eh
Final Single Point Energy -1459.17092152
CPCM Dielectric -0.04529766 Eh
Nuclear Repulsion 3339.58640714 Eh
Dispersion correction -0.036310206 Eh

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