GENERAL INFO

Title: coumoxystrobin_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423081
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 1.354068
O1 C13 1.349644
O2 C21 1.413423
O2 C18 1.340745
O3 C14 1.209222
O4 C31 1.423660
O4 C29 1.328070
O5 C32 1.423896
O5 C30 1.321908
O6 C29 1.213075
C7 H34 1.090003
C7 H33 1.092236
C7 C9 1.533377
C7 C8 1.502611
C8 C14 1.455659
C8 C10 1.360054
C9 H35 1.094129
C9 H36 1.093840
C9 C12 1.522477
C10 C15 1.494103
C10 C11 1.447408
C11 C16 1.402712
C11 C13 1.389392
C12 C20 1.521638
C12 H38 1.094012
C12 H37 1.094614
C13 C17 1.387156
C15 H41 1.091732
C15 H39 1.084690
C15 H40 1.091923
C16 H42 1.081392
C16 C19 1.374007
C17 H43 1.081152
C17 C18 1.385628
C18 C19 1.401917
C19 H44 1.082595
C20 H46 1.091280
C20 H47 1.092196
C20 H45 1.092228
C21 C22 1.511529
C21 H48 1.095779
C21 H49 1.091246
C22 C23 1.400124
C22 C24 1.394711
C23 C25 1.397123
C23 C26 1.482122
C24 C27 1.383270
C24 H50 1.084305
C25 H51 1.083454
C25 C28 1.383109
C26 C29 1.468066
C26 C30 1.343676
C27 H52 1.082445
C27 C28 1.387466
C28 H53 1.081795
C30 H54 1.087509
C31 H56 1.090042
C31 H57 1.089995
C31 H55 1.086492
C32 H60 1.091482
C32 H59 1.091322
C32 H58 1.087051

Solvation input

CPCM Dielectric -0.04474308Eh

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 -1459.13356220 Eh
Nuclear Repulsion 3356.32628479 Eh
Electronic Energy -4815.45984699 Eh
One Electron Energy -8664.34694339 Eh
Two Electron Energy 3848.88709639 Eh
Potential Energy -2911.99647068 Eh
Kinetic Energy 1452.86290847 Eh
Virial Ratio 2.00431607
Dispersion correction -0.036293490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.66325 -28.16188 -1.49863
y -1.27774 -0.40512 -1.68286
z 10.46848 -8.85927 1.60921
μ [Debye] 7.03829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1335622 Eh
Final Single Point Energy -1459.16985569
CPCM Dielectric -0.04474308 Eh
Nuclear Repulsion 3356.32628479 Eh
Dispersion correction -0.036293490 Eh

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