GENERAL INFO

Title: coumoxystrobin_CONF250_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422786
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 1.355837
O1 C13 1.354890
O2 C18 1.344830
O2 C21 1.416615
O3 C14 1.212411
O4 C29 1.329082
O4 C31 1.426238
O5 C30 1.323510
O5 C32 1.426084
O6 C29 1.216404
C7 C9 1.529197
C7 H34 1.090994
C7 H33 1.091133
C7 C8 1.501503
C8 C14 1.451719
C8 C10 1.359552
C9 H36 1.094720
C9 C12 1.521865
C9 H35 1.094509
C10 C11 1.445436
C10 C15 1.493081
C11 C13 1.393805
C11 C16 1.397515
C12 H37 1.094013
C12 H38 1.094120
C12 C20 1.520605
C13 C17 1.381171
C15 H39 1.091219
C15 H40 1.085154
C15 H41 1.091362
C16 H42 1.081227
C16 C19 1.379165
C17 H43 1.083088
C17 C18 1.389394
C18 C19 1.398406
C19 H44 1.080244
C20 H46 1.091582
C20 H45 1.090661
C20 H47 1.091616
C21 H49 1.094498
C21 H48 1.090914
C21 C22 1.510120
C22 C23 1.401394
C22 C24 1.393103
C23 C25 1.396142
C23 C26 1.481588
C24 H50 1.083951
C24 C27 1.385127
C25 H51 1.082825
C25 C28 1.385078
C26 C29 1.461810
C26 C30 1.346628
C27 C28 1.386929
C27 H52 1.082066
C28 H53 1.081998
C30 H54 1.087177
C31 H55 1.089983
C31 H56 1.086316
C31 H57 1.089949
C32 H58 1.086574
C32 H59 1.091047
C32 H60 1.090968

Solvation input

CPCM Dielectric -0.05641375Eh

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 -1459.12528372 Eh
Nuclear Repulsion 3321.57476118 Eh
Electronic Energy -4780.70004490 Eh
One Electron Energy -8594.32126580 Eh
Two Electron Energy 3813.62122089 Eh
Potential Energy -2911.97245013 Eh
Kinetic Energy 1452.84716641 Eh
Virial Ratio 2.00432125
Dispersion correction -0.035832658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.09358 -33.68637 -0.59278
y 5.96216 -2.71920 3.24295
z -9.39251 6.66330 -2.72922
μ [Debye] 10.87840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12528372 Eh
Final Single Point Energy -1459.16111638
CPCM Dielectric -0.05641375 Eh
Nuclear Repulsion 3321.57476118 Eh
Dispersion correction -0.035832658 Eh

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