GENERAL INFO

Title: coumoxystrobin_CONF258_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423007
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 1.355240
O1 C13 1.351599
O2 C18 1.342410
O2 C21 1.416782
O3 C14 1.208714
O4 C29 1.330745
O4 C31 1.424687
O5 C30 1.324793
O5 C32 1.423423
O6 C29 1.212372
C7 C9 1.529349
C7 H34 1.091201
C7 H33 1.091378
C7 C8 1.500997
C8 C14 1.454627
C8 C10 1.358412
C9 H36 1.095081
C9 C12 1.521754
C9 H35 1.094513
C10 C11 1.445906
C10 C15 1.493816
C11 C13 1.394394
C11 C16 1.397177
C12 H37 1.094222
C12 H38 1.094526
C12 C20 1.520815
C13 C17 1.381891
C15 H39 1.091683
C15 H40 1.085466
C15 H41 1.091582
C16 H42 1.081347
C16 C19 1.378462
C17 H43 1.083328
C17 C18 1.389760
C18 C19 1.398474
C19 H44 1.080132
C20 H46 1.091945
C20 H45 1.090986
C20 H47 1.092054
C21 H49 1.094898
C21 H48 1.090770
C21 C22 1.510214
C22 C23 1.401457
C22 C24 1.392817
C23 C25 1.395533
C23 C26 1.480739
C24 H50 1.084169
C24 C27 1.385160
C25 H51 1.082869
C25 C28 1.384983
C26 C29 1.463030
C26 C30 1.346455
C27 C28 1.386728
C27 H52 1.082397
C28 H53 1.082328
C30 H54 1.086539
C31 H55 1.086958
C31 H56 1.090530
C31 H57 1.090491
C32 H59 1.087057
C32 H60 1.091673
C32 H58 1.091969

Solvation input

CPCM Dielectric -0.04487447Eh

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 -1459.13538124 Eh
Nuclear Repulsion 3322.71071951 Eh
Electronic Energy -4781.84610075 Eh
One Electron Energy -8596.46942132 Eh
Two Electron Energy 3814.62332057 Eh
Potential Energy -2911.99832075 Eh
Kinetic Energy 1452.86293951 Eh
Virial Ratio 2.00431730
Dispersion correction -0.035373279 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.19413 -35.38556 0.80857
y 1.45183 -0.06985 1.38198
z -7.74471 5.70355 -2.04116
μ [Debye] 6.59399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13538124 Eh
Final Single Point Energy -1459.17075452
CPCM Dielectric -0.04487447 Eh
Nuclear Repulsion 3322.71071951 Eh
Dispersion correction -0.035373279 Eh

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