GENERAL INFO

Title: coumoxystrobin_CONF770_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422901
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 1.350819
O1 C14 1.355289
O2 C18 1.344262
O2 C21 1.417851
O3 C14 1.208619
O4 C31 1.425324
O4 C29 1.329274
O5 C32 1.424717
O5 C30 1.321969
O6 C29 1.212655
C7 C9 1.529587
C7 C8 1.501584
C7 H33 1.091434
C7 H34 1.090970
C8 C14 1.455267
C8 C10 1.358653
C9 H35 1.094348
C9 H36 1.095051
C9 C12 1.522689
C10 C15 1.493939
C10 C11 1.446916
C11 C13 1.394599
C11 C16 1.397395
C12 H38 1.094576
C12 H37 1.094306
C12 C20 1.520728
C13 C17 1.382092
C15 H39 1.091494
C15 H40 1.091173
C15 H41 1.085284
C16 C19 1.379429
C16 H42 1.081488
C17 C18 1.389971
C17 H43 1.082964
C18 C19 1.399229
C19 H44 1.079602
C20 H47 1.091748
C20 H45 1.091874
C20 H46 1.090992
C21 H48 1.094372
C21 H49 1.091542
C21 C22 1.508048
C22 C24 1.392101
C22 C23 1.399290
C23 C26 1.482931
C23 C25 1.393565
C24 C27 1.385741
C24 H50 1.082563
C25 H51 1.082910
C25 C28 1.385487
C26 C29 1.466739
C26 C30 1.345667
C27 H52 1.082362
C27 C28 1.386661
C28 H53 1.082100
C30 H54 1.087912
C31 H55 1.086430
C31 H57 1.089874
C31 H56 1.089853
C32 H59 1.091292
C32 H60 1.086962
C32 H58 1.091281

Solvation input

CPCM Dielectric -0.04476485Eh

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 -1459.13761599 Eh
Nuclear Repulsion 3132.84574279 Eh
Electronic Energy -4591.98335878 Eh
One Electron Energy -8215.97505161 Eh
Two Electron Energy 3623.99169284 Eh
Potential Energy -2911.97813121 Eh
Kinetic Energy 1452.84051522 Eh
Virial Ratio 2.00433434
Dispersion correction -0.030535874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.07964 -29.65693 -1.57729
y -15.13288 11.89684 -3.23604
z -13.56696 12.20588 -1.36108
μ [Debye] 9.78256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13761599 Eh
Final Single Point Energy -1459.16815186
CPCM Dielectric -0.04476485 Eh
Nuclear Repulsion 3132.84574279 Eh
Dispersion correction -0.030535874 Eh

Report data Creative Commons License
This HTML file Creative Commons License