GENERAL INFO

Title: coumoxystrobin_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422757
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 1.356367
O1 C13 1.354470
O2 C18 1.344471
O2 C21 1.415794
O3 C14 1.212722
O4 C31 1.427151
O4 C29 1.329005
O5 C30 1.322510
O5 C32 1.426164
O6 C29 1.216658
C7 C9 1.529784
C7 H34 1.091002
C7 C8 1.501610
C7 H33 1.091004
C8 C14 1.451936
C8 C10 1.359768
C9 H35 1.094924
C9 C12 1.521938
C9 H36 1.094476
C10 C11 1.445021
C10 C15 1.493122
C11 C16 1.397822
C11 C13 1.393337
C12 H38 1.094043
C12 C20 1.520820
C12 H37 1.094164
C13 C17 1.381638
C15 H39 1.091623
C15 H40 1.085129
C15 H41 1.091193
C16 H42 1.081192
C16 C19 1.378369
C17 H43 1.082893
C17 C18 1.389335
C18 C19 1.399008
C19 H44 1.080162
C20 H47 1.090692
C20 H45 1.091741
C20 H46 1.091603
C21 C22 1.510762
C21 H48 1.094526
C21 H49 1.090842
C22 C24 1.394681
C22 C23 1.400452
C23 C25 1.397377
C23 C26 1.482375
C24 H50 1.083803
C24 C27 1.384092
C25 C28 1.383987
C25 H51 1.083054
C26 C30 1.344707
C26 C29 1.466469
C27 H52 1.082127
C27 C28 1.387646
C28 H53 1.081992
C30 H54 1.086943
C31 H55 1.086419
C31 H56 1.090385
C31 H57 1.089700
C32 H60 1.086458
C32 H59 1.090688
C32 H58 1.090448

Solvation input

CPCM Dielectric -0.05824313Eh

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 -1459.12417443 Eh
Nuclear Repulsion 3323.98815740 Eh
Electronic Energy -4783.11233183 Eh
One Electron Energy -8599.78492057 Eh
Two Electron Energy 3816.67258874 Eh
Potential Energy -2911.96182993 Eh
Kinetic Energy 1452.83765550 Eh
Virial Ratio 2.00432706
Dispersion correction -0.035714762 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.87456 -29.95530 -2.08074
y 11.17774 -7.48910 3.68864
z 10.38897 -10.85256 -0.46360
μ [Debye] 10.82891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12417443 Eh
Final Single Point Energy -1459.15988919
CPCM Dielectric -0.05824313 Eh
Nuclear Repulsion 3323.9881574 Eh
Dispersion correction -0.035714762 Eh

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