GENERAL INFO

Title: coumoxystrobin_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422925
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 1.354217
O1 C13 1.349557
O2 C18 1.341944
O2 C21 1.420858
O3 C14 1.209893
O4 C29 1.329499
O4 C31 1.424588
O5 C30 1.320442
O5 C32 1.425940
O6 C29 1.212671
C7 C9 1.532964
C7 H33 1.091940
C7 H34 1.089716
C7 C8 1.502831
C8 C10 1.360763
C8 C14 1.455351
C9 H36 1.093701
C9 C12 1.522481
C9 H35 1.094240
C10 C11 1.447580
C10 C15 1.494236
C11 C16 1.403745
C11 C13 1.389540
C12 H38 1.093879
C12 C20 1.521270
C12 H37 1.094547
C13 C17 1.386929
C15 H40 1.091679
C15 H39 1.084604
C15 H41 1.091641
C16 H42 1.081408
C16 C19 1.373847
C17 C18 1.385680
C17 H43 1.079730
C18 C19 1.402454
C19 H44 1.082412
C20 H46 1.091199
C20 H47 1.092005
C20 H45 1.091969
C21 H48 1.093376
C21 H49 1.090919
C21 C22 1.509106
C22 C23 1.399835
C22 C24 1.393066
C23 C25 1.395157
C23 C26 1.482572
C24 C27 1.385273
C24 H50 1.083228
C25 H51 1.083103
C25 C28 1.384829
C26 C30 1.347278
C26 C29 1.466514
C27 C28 1.387437
C27 H52 1.082431
C28 H53 1.082395
C30 H54 1.087896
C31 H57 1.090595
C31 H56 1.090447
C31 H55 1.086892
C32 H58 1.090764
C32 H59 1.091161
C32 H60 1.086453

Solvation input

CPCM Dielectric -0.03954457Eh

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 -1459.13849118 Eh
Nuclear Repulsion 3253.23809810 Eh
Electronic Energy -4712.37658927 Eh
One Electron Energy -8457.78224462 Eh
Two Electron Energy 3745.40565535 Eh
Potential Energy -2911.96972845 Eh
Kinetic Energy 1452.83123727 Eh
Virial Ratio 2.00434135
Dispersion correction -0.032900150 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.16087 -30.71859 0.44229
y -1.97861 3.99132 2.01271
z 6.01156 -5.70870 0.30287
μ [Debye] 5.29422

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13849118 Eh
Final Single Point Energy -1459.17139133
CPCM Dielectric -0.03954457 Eh
Nuclear Repulsion 3253.2380981 Eh
Dispersion correction -0.032900150 Eh

Report data Creative Commons License
This HTML file Creative Commons License