GENERAL INFO

Title: coumoxystrobin_CONF44_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422726
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 1.352866
O1 C14 1.356544
O2 C18 1.343892
O2 C21 1.415347
O3 C14 1.213166
O4 C29 1.329647
O4 C31 1.425786
O5 C30 1.323309
O5 C32 1.426156
O6 C29 1.216205
C7 H34 1.091277
C7 H33 1.090287
C7 C8 1.504297
C7 C9 1.531845
C8 C14 1.450815
C8 C10 1.361068
C9 H36 1.094137
C9 H35 1.094722
C9 C12 1.523191
C10 C15 1.493301
C10 C11 1.444353
C11 C16 1.403441
C11 C13 1.388838
C12 C20 1.520985
C12 H38 1.093673
C12 H37 1.094572
C13 C17 1.387692
C15 H41 1.085314
C15 H39 1.090865
C15 H40 1.092060
C16 H42 1.081247
C16 C19 1.372979
C17 C18 1.384980
C17 H43 1.081390
C18 C19 1.402407
C19 H44 1.082316
C20 H47 1.091716
C20 H46 1.091771
C20 H45 1.090583
C21 H49 1.094859
C21 C22 1.511441
C21 H48 1.091221
C22 C24 1.393444
C22 C23 1.401131
C23 C26 1.481029
C23 C25 1.396610
C24 H50 1.083995
C24 C27 1.384828
C25 H51 1.082960
C25 C28 1.384839
C26 C29 1.461619
C26 C30 1.346802
C27 C28 1.387165
C27 H52 1.082073
C28 H53 1.082110
C30 H54 1.087170
C31 H57 1.086410
C31 H55 1.090177
C31 H56 1.090151
C32 H59 1.091459
C32 H60 1.087743
C32 H58 1.091367

Solvation input

CPCM Dielectric -0.05688357Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12416764 Eh
Nuclear Repulsion 3411.28933036 Eh
Electronic Energy -4870.41349800 Eh
One Electron Energy -8773.78335820 Eh
Two Electron Energy 3903.36986020 Eh
Potential Energy -2911.96026490 Eh
Kinetic Energy 1452.83609726 Eh
Virial Ratio 2.00432813
Dispersion correction -0.038097206 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.69539 -22.94182 -0.24643
y -17.71315 17.10200 -0.61115
z 3.12227 -1.22013 1.90214
μ [Debye] 5.11676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12416764 Eh
Final Single Point Energy -1459.16226485
CPCM Dielectric -0.05688357 Eh
Nuclear Repulsion 3411.28933036 Eh
Dispersion correction -0.038097206 Eh

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