GENERAL INFO

Title: coumoxystrobin_CONF455_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422724
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 1.355158
O1 C13 1.354534
O2 C18 1.344374
O2 C21 1.414779
O3 C14 1.212145
O4 C31 1.427475
O4 C29 1.328734
O5 C30 1.323083
O5 C32 1.426703
O6 C29 1.216560
C7 C9 1.535082
C7 H33 1.091327
C7 C8 1.502573
C7 H34 1.088649
C8 C10 1.360378
C8 C14 1.454425
C9 C12 1.525434
C9 H35 1.094004
C9 H36 1.092233
C10 C11 1.447675
C10 C15 1.492680
C11 C13 1.393712
C11 C16 1.398658
C12 C20 1.522338
C12 H37 1.095411
C12 H38 1.093502
C13 C17 1.381150
C15 H39 1.091026
C15 H41 1.083924
C15 H40 1.091997
C16 H42 1.081202
C16 C19 1.379095
C17 H43 1.082714
C17 C18 1.389066
C18 C19 1.399065
C19 H44 1.080536
C20 H45 1.090905
C20 H47 1.090736
C20 H46 1.091988
C21 H48 1.094495
C21 H49 1.090929
C21 C22 1.511505
C22 C24 1.394927
C22 C23 1.401050
C23 C25 1.398131
C23 C26 1.482535
C24 H50 1.083774
C24 C27 1.383501
C25 C28 1.383255
C25 H51 1.082890
C26 C30 1.344941
C26 C29 1.466809
C27 C28 1.387892
C27 H52 1.081926
C28 H53 1.082215
C30 H54 1.087379
C31 H56 1.086422
C31 H55 1.089651
C31 H57 1.090632
C32 H60 1.086304
C32 H59 1.090938
C32 H58 1.090392

Solvation input

CPCM Dielectric -0.05860280Eh

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 -1459.12209961 Eh
Nuclear Repulsion 3406.05988752 Eh
Electronic Energy -4865.18198713 Eh
One Electron Energy -8763.72444450 Eh
Two Electron Energy 3898.54245738 Eh
Potential Energy -2911.94742082 Eh
Kinetic Energy 1452.82532122 Eh
Virial Ratio 2.00433416
Dispersion correction -0.038608959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.73939 -18.25776 -2.51837
y 4.50550 -1.34529 3.16021
z 21.70589 -20.79463 0.91127
μ [Debye] 10.52915

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12209961 Eh
Final Single Point Energy -1459.16070857
CPCM Dielectric -0.0586028 Eh
Nuclear Repulsion 3406.05988752 Eh
Dispersion correction -0.038608959 Eh

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