GENERAL INFO

Title: coumoxystrobin_CONF768_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422904
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 1.355189
O1 C13 1.350694
O2 C18 1.344163
O2 C21 1.417605
O3 C14 1.208654
O4 C31 1.425159
O4 C29 1.328880
O5 C30 1.321949
O5 C32 1.424868
O6 C29 1.212671
C7 H33 1.091431
C7 C8 1.501596
C7 H34 1.090939
C7 C9 1.529656
C8 C14 1.454988
C8 C10 1.358860
C9 C12 1.522346
C9 H35 1.094727
C9 H36 1.094168
C10 C11 1.446307
C10 C15 1.493940
C11 C13 1.394409
C11 C16 1.397325
C12 C20 1.520739
C12 H37 1.094745
C12 H38 1.094230
C13 C17 1.381987
C15 H40 1.091706
C15 H39 1.085468
C15 H41 1.091574
C16 H42 1.081415
C16 C19 1.379224
C17 C18 1.390072
C17 H43 1.082927
C18 C19 1.399382
C19 H44 1.079397
C20 H46 1.091762
C20 H47 1.091123
C20 H45 1.091921
C21 C22 1.507696
C21 H48 1.094404
C21 H49 1.091412
C22 C24 1.391911
C22 C23 1.399385
C23 C26 1.483229
C23 C25 1.393441
C24 C27 1.385636
C24 H50 1.082492
C25 C28 1.385629
C25 H51 1.082792
C26 C30 1.345620
C26 C29 1.466560
C27 H52 1.082363
C27 C28 1.386496
C28 H53 1.082048
C30 H54 1.087776
C31 H56 1.086415
C31 H57 1.089942
C31 H55 1.090108
C32 H58 1.086911
C32 H59 1.091318
C32 H60 1.091199

Solvation input

CPCM Dielectric -0.04469973Eh

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 -1459.13753455 Eh
Nuclear Repulsion 3131.00853640 Eh
Electronic Energy -4590.14607095 Eh
One Electron Energy -8212.26001795 Eh
Two Electron Energy 3622.11394700 Eh
Potential Energy -2911.98635840 Eh
Kinetic Energy 1452.84882384 Eh
Virial Ratio 2.00432854
Dispersion correction -0.030560256 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.06475 -30.63748 -1.57273
y -19.64665 16.60106 -3.04560
z -4.60260 2.89336 -1.70924
μ [Debye] 9.73567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13753455 Eh
Final Single Point Energy -1459.16809481
CPCM Dielectric -0.04469973 Eh
Nuclear Repulsion 3131.0085364 Eh
Dispersion correction -0.030560256 Eh

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