GENERAL INFO

Title: coumoxystrobin_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422748
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 1.353578
O1 C14 1.356232
O2 C18 1.343325
O2 C21 1.414326
O3 C14 1.213082
O4 C31 1.425952
O4 C29 1.327995
O5 C30 1.322692
O5 C32 1.426323
O6 C29 1.217077
C7 C9 1.532047
C7 H33 1.090354
C7 C8 1.504100
C7 H34 1.091201
C8 C10 1.360828
C8 C14 1.450982
C9 H36 1.093883
C9 H35 1.094785
C9 C12 1.523057
C10 C15 1.493132
C10 C11 1.444523
C11 C16 1.403025
C11 C13 1.389578
C12 H37 1.093887
C12 C20 1.521308
C12 H38 1.093732
C13 C17 1.387074
C15 H40 1.085089
C15 H41 1.091350
C15 H39 1.091259
C16 H42 1.081070
C16 C19 1.373103
C17 H43 1.081397
C17 C18 1.385877
C18 C19 1.402255
C19 H44 1.082093
C20 H47 1.091451
C20 H45 1.090700
C20 H46 1.091793
C21 H48 1.094809
C21 C22 1.512167
C21 H49 1.090977
C22 C24 1.395383
C22 C23 1.400568
C23 C26 1.482136
C23 C25 1.398372
C24 H50 1.083846
C24 C27 1.383404
C25 H51 1.083089
C25 C28 1.383207
C26 C30 1.344541
C26 C29 1.466822
C27 H52 1.081915
C27 C28 1.387922
C28 H53 1.082275
C30 H54 1.087311
C31 H56 1.090834
C31 H57 1.089466
C31 H55 1.086602
C32 H59 1.090390
C32 H60 1.090973
C32 H58 1.086332

Solvation input

CPCM Dielectric -0.05586350Eh

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 -1459.12240788 Eh
Nuclear Repulsion 3381.92458744 Eh
Electronic Energy -4841.04699532 Eh
One Electron Energy -8715.77716553 Eh
Two Electron Energy 3874.73017021 Eh
Potential Energy -2911.96114703 Eh
Kinetic Energy 1452.83873915 Eh
Virial Ratio 2.00432510
Dispersion correction -0.037171680 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.40653 -27.98290 -1.57636
y -0.06195 -1.55948 -1.62143
z 8.57200 -6.58316 1.98885
μ [Debye] 7.65477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12240788 Eh
Final Single Point Energy -1459.15957956
CPCM Dielectric -0.0558635 Eh
Nuclear Repulsion 3381.92458744 Eh
Dispersion correction -0.037171680 Eh

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