GENERAL INFO

Title: coumoxystrobin_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422850
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 1.353423
O1 C14 1.355786
O2 C18 1.343796
O2 C21 1.415405
O3 C14 1.212851
O4 C29 1.329309
O4 C31 1.425827
O5 C30 1.323274
O5 C32 1.425964
O6 C29 1.216470
C7 H34 1.090767
C7 C8 1.501346
C7 H33 1.091428
C7 C9 1.528731
C8 C14 1.450462
C8 C10 1.360385
C9 C12 1.521966
C9 H35 1.094507
C9 H36 1.094855
C10 C15 1.493018
C10 C11 1.444759
C11 C16 1.403386
C11 C13 1.388996
C12 C20 1.520511
C12 H37 1.094066
C12 H38 1.094119
C13 C17 1.387501
C15 H39 1.085157
C15 H40 1.091278
C15 H41 1.091580
C16 H42 1.081207
C16 C19 1.372943
C17 C18 1.385174
C17 H43 1.081328
C18 C19 1.402414
C19 H44 1.082275
C20 H45 1.091523
C20 H46 1.090685
C20 H47 1.091553
C21 C22 1.510743
C21 H49 1.094884
C21 H48 1.091062
C22 C24 1.393244
C22 C23 1.401115
C23 C26 1.481562
C23 C25 1.396282
C24 H50 1.083937
C24 C27 1.384774
C25 H51 1.082849
C25 C28 1.384986
C26 C29 1.461735
C26 C30 1.346859
C27 C28 1.386970
C27 H52 1.082032
C28 H53 1.082025
C30 H54 1.087090
C31 H56 1.086341
C31 H57 1.089936
C31 H55 1.090016
C32 H58 1.090890
C32 H59 1.086820
C32 H60 1.090979

Solvation input

CPCM Dielectric -0.05618893Eh

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 -1459.12546322 Eh
Nuclear Repulsion 3352.38812425 Eh
Electronic Energy -4811.51358747 Eh
One Electron Energy -8656.05162525 Eh
Two Electron Energy 3844.53803778 Eh
Potential Energy -2911.97499926 Eh
Kinetic Energy 1452.84953604 Eh
Virial Ratio 2.00431974
Dispersion correction -0.036175221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.10272 -29.35654 -0.25383
y -16.79448 16.14610 -0.64837
z 3.80260 -1.91667 1.88592
μ [Debye] 5.10992

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12546322 Eh
Final Single Point Energy -1459.16163844
CPCM Dielectric -0.05618893 Eh
Nuclear Repulsion 3352.38812425 Eh
Dispersion correction -0.036175221 Eh

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