GENERAL INFO

Title: coumoxystrobin_CONF201_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423024
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 1.354758
O1 C13 1.349852
O2 C18 1.342053
O2 C21 1.421132
O3 C14 1.209905
O4 C29 1.329572
O4 C31 1.425380
O5 C30 1.322469
O5 C32 1.425612
O6 C29 1.212339
C7 C8 1.501970
C7 H34 1.091318
C7 C9 1.529936
C7 H33 1.091330
C8 C10 1.359871
C8 C14 1.453652
C9 H36 1.094651
C9 C12 1.522883
C9 H35 1.095037
C10 C15 1.493753
C10 C11 1.445865
C11 C13 1.389855
C11 C16 1.403355
C12 H38 1.094259
C12 C20 1.521270
C12 H37 1.094554
C13 C17 1.386845
C15 H41 1.091560
C15 H40 1.091765
C15 H39 1.085499
C16 H42 1.081475
C16 C19 1.373845
C17 C18 1.385880
C17 H43 1.079611
C18 C19 1.402697
C19 H44 1.082416
C20 H47 1.091917
C20 H45 1.091093
C20 H46 1.092022
C21 C22 1.508545
C21 H49 1.090770
C21 H48 1.093698
C22 C23 1.399005
C22 C24 1.393164
C23 C26 1.483043
C23 C25 1.394678
C24 C27 1.385156
C24 H50 1.083120
C25 H51 1.083089
C25 C28 1.384767
C26 C30 1.347575
C26 C29 1.464905
C27 H52 1.082432
C27 C28 1.387491
C28 H53 1.082375
C30 H54 1.086932
C31 H57 1.086973
C31 H55 1.090591
C31 H56 1.090369
C32 H59 1.091340
C32 H60 1.091514
C32 H58 1.086512

Solvation input

CPCM Dielectric -0.04075497Eh

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 -1459.13954735 Eh
Nuclear Repulsion 3220.21261926 Eh
Electronic Energy -4679.35216661 Eh
One Electron Energy -8392.05295145 Eh
Two Electron Energy 3712.70078484 Eh
Potential Energy -2911.96772564 Eh
Kinetic Energy 1452.82817829 Eh
Virial Ratio 2.00434420
Dispersion correction -0.031554823 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.95250 -33.87729 1.07522
y -5.13772 5.36416 0.22644
z -5.80493 6.67634 0.87141
μ [Debye] 3.56462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13954735 Eh
Final Single Point Energy -1459.17110217
CPCM Dielectric -0.04075497 Eh
Nuclear Repulsion 3220.21261926 Eh
Dispersion correction -0.031554823 Eh

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