GENERAL INFO

Title: coumoxystrobin_CONF327_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422752
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 1.356462
O1 C13 1.354994
O2 C18 1.345349
O2 C21 1.418120
O3 C14 1.212308
O4 C29 1.330408
O4 C31 1.426550
O5 C30 1.325238
O5 C32 1.426061
O6 C29 1.215513
C7 H33 1.090228
C7 H34 1.091288
C7 C8 1.501623
C7 C9 1.531097
C8 C14 1.451855
C8 C10 1.359391
C9 C12 1.524315
C9 H35 1.094643
C9 H36 1.093743
C10 C15 1.493146
C10 C11 1.445031
C11 C16 1.397473
C11 C13 1.393579
C12 H38 1.092987
C12 H37 1.094295
C12 C20 1.521863
C13 C17 1.381856
C15 H40 1.085114
C15 H39 1.091294
C15 H41 1.091216
C16 H42 1.081112
C16 C19 1.378305
C17 H43 1.083040
C17 C18 1.389375
C18 C19 1.398428
C19 H44 1.080001
C20 H46 1.090745
C20 H45 1.091909
C20 H47 1.090789
C21 H49 1.094370
C21 H48 1.090504
C21 C22 1.510240
C22 C23 1.401549
C22 C24 1.392845
C23 C25 1.395668
C23 C26 1.480941
C24 H50 1.083744
C24 C27 1.385127
C25 H51 1.082693
C25 C28 1.385334
C26 C29 1.461237
C26 C30 1.346980
C27 C28 1.386925
C27 H52 1.082005
C28 H53 1.081974
C30 H54 1.086081
C31 H57 1.086197
C31 H55 1.089915
C31 H56 1.089773
C32 H60 1.086569
C32 H58 1.090948
C32 H59 1.091062

Solvation input

CPCM Dielectric -0.05612343Eh

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 -1459.12392548 Eh
Nuclear Repulsion 3330.95430028 Eh
Electronic Energy -4790.07822576 Eh
One Electron Energy -8613.13754594 Eh
Two Electron Energy 3823.05932018 Eh
Potential Energy -2911.96896002 Eh
Kinetic Energy 1452.84503453 Eh
Virial Ratio 2.00432179
Dispersion correction -0.035836947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.15535 -34.25014 0.90521
y -1.40295 2.92759 1.52464
z -8.70898 6.50367 -2.20531
μ [Debye] 7.19257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12392548 Eh
Final Single Point Energy -1459.15976243
CPCM Dielectric -0.05612343 Eh
Nuclear Repulsion 3330.95430028 Eh
Dispersion correction -0.035836947 Eh

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