GENERAL INFO

Title: coumoxystrobin_CONF461_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422944
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 1.354282
O1 C13 1.350662
O2 C18 1.342040
O2 C21 1.414135
O3 C14 1.208727
O4 C31 1.425251
O4 C29 1.328864
O5 C30 1.322546
O5 C32 1.423836
O6 C29 1.213568
C7 C9 1.535426
C7 H33 1.091617
C7 H34 1.089029
C7 C8 1.502625
C8 C10 1.359715
C8 C14 1.457504
C9 C12 1.525691
C9 H35 1.094345
C9 H36 1.092205
C10 C11 1.448216
C10 C15 1.493328
C11 C16 1.398298
C11 C13 1.394215
C12 H37 1.095254
C12 H38 1.093747
C12 C20 1.522235
C13 C17 1.381764
C15 H39 1.092097
C15 H40 1.084214
C15 H41 1.091453
C16 H42 1.081390
C16 C19 1.378991
C17 H43 1.082880
C17 C18 1.389271
C18 C19 1.399335
C19 H44 1.080455
C20 H46 1.091258
C20 H47 1.091089
C20 H45 1.092274
C21 H48 1.095070
C21 H49 1.091095
C21 C22 1.511015
C22 C24 1.394483
C22 C23 1.401036
C23 C25 1.397414
C23 C26 1.482216
C24 H50 1.084048
C24 C27 1.383715
C25 C28 1.383462
C25 H51 1.083046
C26 C30 1.344212
C26 C29 1.468839
C27 C28 1.387526
C27 H52 1.082284
C28 H53 1.082505
C30 H54 1.087489
C31 H55 1.087180
C31 H57 1.090107
C31 H56 1.091662
C32 H60 1.087012
C32 H59 1.091577
C32 H58 1.091164

Solvation input

CPCM Dielectric -0.04688352Eh

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 -1459.13186112 Eh
Nuclear Repulsion 3393.34073041 Eh
Electronic Energy -4852.47259153 Eh
One Electron Energy -8738.16291993 Eh
Two Electron Energy 3885.69032840 Eh
Potential Energy -2911.97189270 Eh
Kinetic Energy 1452.84003158 Eh
Virial Ratio 2.00433071
Dispersion correction -0.038018994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.47439 -18.80355 -2.32916
y 5.61657 -2.62857 2.98801
z 21.14339 -20.38455 0.75884
μ [Debye] 9.82101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13186112 Eh
Final Single Point Energy -1459.16988012
CPCM Dielectric -0.04688352 Eh
Nuclear Repulsion 3393.34073041 Eh
Dispersion correction -0.038018994 Eh

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