GENERAL INFO

Title: coumoxystrobin_CONF1018_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422859
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 C13 1.353784
O1 C14 1.357487
O2 C18 1.340476
O2 C21 1.427609
O3 C14 1.212621
O4 C29 1.329187
O4 C31 1.426670
O5 C30 1.321449
O5 C32 1.427057
O6 C29 1.215720
C7 C8 1.501856
C7 C9 1.528984
C7 H33 1.091034
C7 H34 1.091340
C8 C10 1.360272
C8 C14 1.449973
C9 C12 1.522641
C9 H35 1.094789
C9 H36 1.094345
C10 C11 1.444832
C10 C15 1.493215
C11 C13 1.389645
C11 C16 1.403572
C12 H38 1.093991
C12 C20 1.520748
C12 H37 1.094192
C13 C17 1.388991
C15 H40 1.091185
C15 H41 1.085145
C15 H39 1.091427
C16 H42 1.081161
C16 C19 1.372183
C17 H43 1.081779
C17 C18 1.386832
C18 C19 1.403998
C19 H44 1.082186
C20 H46 1.091544
C20 H47 1.091528
C20 H45 1.090653
C21 H49 1.093973
C21 H48 1.092992
C21 C22 1.498682
C22 C23 1.399263
C22 C24 1.392411
C23 C25 1.393663
C23 C26 1.483036
C24 H50 1.083538
C24 C27 1.385653
C25 H51 1.082877
C25 C28 1.385757
C26 C29 1.464346
C26 C30 1.345203
C27 H52 1.082012
C27 C28 1.388198
C28 H53 1.082073
C30 H54 1.087356
C31 H55 1.086323
C31 H56 1.089911
C31 H57 1.089957
C32 H59 1.091038
C32 H60 1.086222
C32 H58 1.090283

Solvation input

CPCM Dielectric -0.05763139Eh

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 -1459.12798454 Eh
Nuclear Repulsion 3117.66634938 Eh
Electronic Energy -4576.79433392 Eh
One Electron Energy -8186.32060296 Eh
Two Electron Energy 3609.52626904 Eh
Potential Energy -2911.96385211 Eh
Kinetic Energy 1452.83586758 Eh
Virial Ratio 2.00433092
Dispersion correction -0.029780026 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.80536 -34.00099 -0.19563
y -10.85906 11.59893 0.73987
z -4.57206 1.36475 -3.20731
μ [Debye] 8.38121

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12798454 Eh
Final Single Point Energy -1459.15776456
CPCM Dielectric -0.05763139 Eh
Nuclear Repulsion 3117.66634938 Eh
Dispersion correction -0.029780026 Eh

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