GENERAL INFO

Title: coumoxystrobin_CONF312_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422764
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 1.355154
O1 C13 1.354654
O2 C18 1.344404
O2 C21 1.414699
O3 C14 1.212309
O4 C29 1.328626
O4 C31 1.427494
O5 C30 1.323054
O5 C32 1.426781
O6 C29 1.216496
C7 H33 1.091335
C7 H34 1.089136
C7 C8 1.502248
C7 C9 1.532936
C8 C10 1.360433
C8 C14 1.453447
C9 H35 1.093799
C9 H36 1.093522
C9 C12 1.522505
C10 C11 1.447376
C10 C15 1.492683
C11 C16 1.398743
C11 C13 1.393610
C12 C20 1.521035
C12 H38 1.094333
C12 H37 1.094042
C13 C17 1.380767
C15 H39 1.084150
C15 H41 1.091704
C15 H40 1.091146
C16 H42 1.081229
C16 C19 1.379141
C17 H43 1.082811
C17 C18 1.388883
C18 C19 1.399057
C19 H44 1.080662
C20 H45 1.091574
C20 H47 1.090577
C20 H46 1.091583
C21 H48 1.094572
C21 H49 1.091013
C21 C22 1.511713
C22 C24 1.395053
C22 C23 1.401125
C23 C25 1.398171
C23 C26 1.482531
C24 H50 1.083776
C24 C27 1.383512
C25 C28 1.383392
C25 H51 1.082966
C26 C30 1.344948
C26 C29 1.466738
C27 C28 1.387902
C27 H52 1.081941
C28 H53 1.082194
C30 H54 1.087396
C31 H56 1.089673
C31 H57 1.086372
C31 H55 1.090661
C32 H60 1.086351
C32 H59 1.090948
C32 H58 1.090347

Solvation input

CPCM Dielectric -0.05845903Eh

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 -1459.12307608 Eh
Nuclear Repulsion 3407.22724362 Eh
Electronic Energy -4866.35031970 Eh
One Electron Energy -8766.15548168 Eh
Two Electron Energy 3899.80516198 Eh
Potential Energy -2911.95631782 Eh
Kinetic Energy 1452.83324174 Eh
Virial Ratio 2.00432936
Dispersion correction -0.038327261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.51879 -17.11011 -2.59132
y 2.20068 0.98934 3.19002
z 21.58983 -20.82734 0.76249
μ [Debye] 10.62475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12307608 Eh
Final Single Point Energy -1459.16140334
CPCM Dielectric -0.05845903 Eh
Nuclear Repulsion 3407.22724362 Eh
Dispersion correction -0.038327261 Eh

Report data Creative Commons License
This HTML file Creative Commons License