GENERAL INFO

Title: coumoxystrobin_CONF220_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423019
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 1.355624
O1 C13 1.351014
O2 C18 1.342651
O2 C21 1.415007
O3 C14 1.209067
O4 C29 1.329799
O4 C31 1.424172
O5 C32 1.423274
O5 C30 1.323348
O6 C29 1.213383
C7 H34 1.091952
C7 H33 1.090300
C7 C8 1.504598
C7 C9 1.531696
C8 C14 1.455652
C8 C10 1.359515
C9 H35 1.094753
C9 H36 1.094579
C9 C12 1.522852
C10 C15 1.494745
C10 C11 1.446095
C11 C16 1.397399
C11 C13 1.394331
C12 H37 1.094180
C12 H38 1.093803
C12 C20 1.521454
C13 C17 1.381909
C15 H41 1.091918
C15 H39 1.085480
C15 H40 1.091250
C16 H42 1.081384
C16 C19 1.379166
C17 H43 1.083276
C17 C18 1.389927
C18 C19 1.398637
C19 H44 1.080398
C20 H45 1.091091
C20 H47 1.092071
C20 H46 1.092186
C21 H49 1.095137
C21 H48 1.091290
C21 C22 1.509923
C22 C24 1.393039
C22 C23 1.401333
C23 C25 1.395751
C23 C26 1.481557
C24 C27 1.385149
C24 H50 1.084256
C25 C28 1.385074
C25 H51 1.083011
C26 C29 1.464306
C26 C30 1.345736
C27 C28 1.386671
C27 H52 1.082447
C28 H53 1.082370
C30 H54 1.087626
C31 H55 1.090666
C31 H56 1.087087
C31 H57 1.090557
C32 H59 1.087212
C32 H60 1.091661
C32 H58 1.092058

Solvation input

CPCM Dielectric -0.04541085Eh

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 -1459.13474246 Eh
Nuclear Repulsion 3339.96531681 Eh
Electronic Energy -4799.10005926 Eh
One Electron Energy -8631.08683426 Eh
Two Electron Energy 3831.98677499 Eh
Potential Energy -2911.97630468 Eh
Kinetic Energy 1452.84156223 Eh
Virial Ratio 2.00433164
Dispersion correction -0.036209000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.36330 -30.00229 -0.63900
y 8.12230 -4.92013 3.20218
z -4.76132 2.60258 -2.15874
μ [Debye] 9.94958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13474246 Eh
Final Single Point Energy -1459.17095146
CPCM Dielectric -0.04541085 Eh
Nuclear Repulsion 3339.96531681 Eh
Dispersion correction -0.036209000 Eh

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