GENERAL INFO

Title: coumoxystrobin_CONF259_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422784
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 1.356194
O1 C13 1.355187
O2 C18 1.345422
O2 C21 1.418034
O3 C14 1.212306
O4 C29 1.330302
O4 C31 1.426718
O5 C30 1.325436
O5 C32 1.425943
O6 C29 1.215501
C7 C9 1.529076
C7 H34 1.090746
C7 H33 1.091153
C7 C8 1.500955
C8 C14 1.451832
C8 C10 1.359158
C9 H36 1.094821
C9 C12 1.521336
C9 H35 1.094431
C10 C11 1.445052
C10 C15 1.493278
C11 C13 1.393708
C11 C16 1.397425
C12 H37 1.093917
C12 H38 1.094097
C12 C20 1.520724
C13 C17 1.381786
C15 H39 1.091318
C15 H40 1.085069
C15 H41 1.091182
C16 H42 1.081102
C16 C19 1.378174
C17 H43 1.083065
C17 C18 1.389487
C18 C19 1.398384
C19 H44 1.080013
C20 H47 1.091641
C20 H46 1.090552
C20 H45 1.091675
C21 H49 1.094309
C21 H48 1.090451
C21 C22 1.510231
C22 C23 1.401387
C22 C24 1.392934
C23 C25 1.395662
C23 C26 1.480905
C24 H50 1.083788
C24 C27 1.385261
C25 H51 1.082691
C25 C28 1.385104
C26 C29 1.460851
C26 C30 1.346995
C27 C28 1.386939
C27 H52 1.082030
C28 H53 1.081956
C30 H54 1.086119
C31 H55 1.086215
C31 H56 1.089905
C31 H57 1.089820
C32 H59 1.086551
C32 H60 1.090959
C32 H58 1.091094

Solvation input

CPCM Dielectric -0.05602982Eh

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 -1459.12505498 Eh
Nuclear Repulsion 3324.23323392 Eh
Electronic Energy -4783.35828890 Eh
One Electron Energy -8599.64641954 Eh
Two Electron Energy 3816.28813064 Eh
Potential Energy -2911.97727681 Eh
Kinetic Energy 1452.85222183 Eh
Virial Ratio 2.00431760
Dispersion correction -0.035490641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.17959 -35.26363 0.91596
y 1.70740 -0.14541 1.56199
z -7.52364 5.36393 -2.15972
μ [Debye] 7.16371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12505498 Eh
Final Single Point Energy -1459.16054562
CPCM Dielectric -0.05602982 Eh
Nuclear Repulsion 3324.23323392 Eh
Dispersion correction -0.035490641 Eh

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