GENERAL INFO

Title: coumoxystrobin_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422722
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 1.356380
O1 C13 1.353953
O2 C18 1.343337
O2 C21 1.413469
O3 C14 1.212824
O4 C29 1.327565
O4 C31 1.426934
O5 C30 1.322334
O5 C32 1.427235
O6 C29 1.216402
C7 H34 1.091520
C7 C9 1.529646
C7 H33 1.090993
C7 C8 1.501372
C8 C14 1.450810
C8 C10 1.360031
C9 H36 1.094785
C9 C12 1.521409
C9 H35 1.094960
C10 C11 1.444903
C10 C15 1.493442
C11 C13 1.389257
C11 C16 1.402795
C12 H37 1.094110
C12 C20 1.520979
C12 H38 1.094004
C13 C17 1.387544
C15 H40 1.091139
C15 H39 1.092027
C15 H41 1.085206
C16 H42 1.081161
C16 C19 1.372961
C17 H43 1.081586
C17 C18 1.385936
C18 C19 1.401927
C19 H44 1.082366
C20 H47 1.091710
C20 H46 1.091729
C20 H45 1.090725
C21 C22 1.513070
C21 H48 1.095093
C21 H49 1.091152
C22 C23 1.400749
C22 C24 1.395871
C23 C26 1.481981
C23 C25 1.398418
C24 H50 1.084071
C24 C27 1.383181
C25 H51 1.083312
C25 C28 1.383072
C26 C29 1.467225
C26 C30 1.344635
C27 C28 1.388147
C27 H52 1.082119
C28 H53 1.081907
C30 H54 1.087161
C31 H57 1.091060
C31 H56 1.087503
C31 H55 1.089791
C32 H58 1.090424
C32 H60 1.086402
C32 H59 1.090733

Solvation input

CPCM Dielectric -0.05552485Eh

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 -1459.12382181 Eh
Nuclear Repulsion 3377.19727393 Eh
Electronic Energy -4836.32109573 Eh
One Electron Energy -8706.17673588 Eh
Two Electron Energy 3869.85564015 Eh
Potential Energy -2911.95720436 Eh
Kinetic Energy 1452.83338255 Eh
Virial Ratio 2.00432977
Dispersion correction -0.036835681 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.00607 -25.29560 -1.28953
y -15.41056 14.18642 -1.22414
z 9.02774 -11.49796 -2.47022
μ [Debye] 7.73618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12382181 Eh
Final Single Point Energy -1459.16065749
CPCM Dielectric -0.05552485 Eh
Nuclear Repulsion 3377.19727393 Eh
Dispersion correction -0.036835681 Eh

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