GENERAL INFO

Title: coumoxystrobin_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423064
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 1.349300
O1 C14 1.355344
O2 C21 1.414374
O2 C18 1.341487
O3 C14 1.208804
O4 C29 1.329694
O4 C31 1.423647
O5 C30 1.323030
O5 C32 1.422480
O6 C29 1.213194
C7 H34 1.091088
C7 C8 1.501589
C7 H33 1.091550
C7 C9 1.529394
C8 C14 1.454039
C8 C10 1.359403
C9 C12 1.522737
C9 H35 1.094571
C9 H36 1.095144
C10 C15 1.494164
C10 C11 1.445856
C11 C16 1.403116
C11 C13 1.389720
C12 C20 1.520799
C12 H37 1.094367
C12 H38 1.094568
C13 C17 1.387905
C15 H39 1.085556
C15 H40 1.091642
C15 H41 1.091774
C16 H42 1.081530
C16 C19 1.373382
C17 H43 1.081358
C17 C18 1.385614
C18 C19 1.402492
C19 H44 1.082621
C20 H45 1.091970
C20 H46 1.091184
C20 H47 1.091921
C21 H48 1.091476
C21 C22 1.510650
C21 H49 1.095459
C22 C24 1.392888
C22 C23 1.401025
C23 C26 1.481252
C23 C25 1.395746
C24 H50 1.084321
C24 C27 1.384910
C25 H51 1.082943
C25 C28 1.384986
C26 C29 1.464583
C26 C30 1.345741
C27 C28 1.386607
C27 H52 1.082374
C28 H53 1.082352
C30 H54 1.087562
C31 H55 1.087183
C31 H56 1.090637
C31 H57 1.090750
C32 H59 1.091793
C32 H60 1.087327
C32 H58 1.091414

Solvation input

CPCM Dielectric -0.04499482Eh

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 -1459.13601908 Eh
Nuclear Repulsion 3340.11856317 Eh
Electronic Energy -4799.25458225 Eh
One Electron Energy -8631.41807155 Eh
Two Electron Energy 3832.16348930 Eh
Potential Energy -2911.99324244 Eh
Kinetic Energy 1452.85722336 Eh
Virial Ratio 2.00432169
Dispersion correction -0.035636881 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.69255 -29.91050 -0.21795
y -16.25862 15.65719 -0.60143
z 3.81493 -2.07073 1.74420
μ [Debye] 4.72218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13601908 Eh
Final Single Point Energy -1459.17165596
CPCM Dielectric -0.04499482 Eh
Nuclear Repulsion 3340.11856317 Eh
Dispersion correction -0.035636881 Eh

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