GENERAL INFO

Title: coumoxystrobin_CONF321_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422975
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 1.355375
O1 C13 1.350668
O2 C18 1.342017
O2 C21 1.414144
O3 C14 1.208975
O4 C31 1.425238
O4 C29 1.329171
O5 C30 1.322051
O5 C32 1.423681
O6 C29 1.213584
C7 C9 1.530051
C7 H34 1.091167
C7 C8 1.501598
C7 H33 1.091450
C8 C14 1.455080
C8 C10 1.358837
C9 H35 1.095225
C9 C12 1.522352
C9 H36 1.094589
C10 C11 1.445890
C10 C15 1.493832
C11 C16 1.397462
C11 C13 1.394005
C12 H38 1.094341
C12 C20 1.520880
C12 H37 1.094602
C13 C17 1.381951
C15 H39 1.091969
C15 H40 1.085517
C15 H41 1.091608
C16 H42 1.081402
C16 C19 1.378555
C17 H43 1.083182
C17 C18 1.389568
C18 C19 1.398959
C19 H44 1.080232
C20 H47 1.091140
C20 H45 1.092149
C20 H46 1.091931
C21 C22 1.510959
C21 H48 1.095193
C21 H49 1.091204
C22 C24 1.394608
C22 C23 1.400579
C23 C25 1.397210
C23 C26 1.482011
C24 H50 1.084197
C24 C27 1.384047
C25 C28 1.383833
C25 H51 1.083237
C26 C30 1.343923
C26 C29 1.468545
C27 H52 1.082503
C27 C28 1.387464
C28 H53 1.082348
C30 H54 1.087377
C31 H55 1.086993
C31 H56 1.091025
C31 H57 1.090132
C32 H60 1.087145
C32 H59 1.091478
C32 H58 1.091290

Solvation input

CPCM Dielectric -0.04662478Eh

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 -1459.13428734 Eh
Nuclear Repulsion 3320.74998400 Eh
Electronic Energy -4779.88427134 Eh
One Electron Energy -8593.11990021 Eh
Two Electron Energy 3813.23562886 Eh
Potential Energy -2911.98366897 Eh
Kinetic Energy 1452.84938163 Eh
Virial Ratio 2.00432592
Dispersion correction -0.035537164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.93579 -29.89868 -1.96290
y 11.11985 -7.77181 3.34804
z 10.37966 -10.82549 -0.44582
μ [Debye] 9.92964

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13428734 Eh
Final Single Point Energy -1459.1698245
CPCM Dielectric -0.04662478 Eh
Nuclear Repulsion 3320.749984 Eh
Dispersion correction -0.035537164 Eh

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