GENERAL INFO

Title: coumoxystrobin_CONF241_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422788
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 1.354691
O1 C13 1.354521
O2 C18 1.344787
O2 C21 1.415690
O3 C14 1.212663
O4 C29 1.329160
O4 C31 1.426524
O5 C30 1.323152
O5 C32 1.426005
O6 C29 1.216572
C7 C8 1.501993
C7 H34 1.091474
C7 H33 1.089273
C7 C9 1.532996
C8 C14 1.453449
C8 C10 1.360307
C9 H35 1.093821
C9 H36 1.093880
C9 C12 1.522674
C10 C11 1.447139
C10 C15 1.493584
C11 C13 1.393535
C11 C16 1.398137
C12 H37 1.094026
C12 C20 1.520806
C12 H38 1.094121
C13 C17 1.380540
C15 H40 1.091045
C15 H41 1.084332
C15 H39 1.091728
C16 H42 1.081053
C16 C19 1.379736
C17 C18 1.389220
C17 H43 1.083010
C18 C19 1.398022
C19 H44 1.080394
C20 H47 1.091580
C20 H45 1.090644
C20 H46 1.091716
C21 H49 1.094459
C21 H48 1.091148
C21 C22 1.510243
C22 C24 1.393248
C22 C23 1.401343
C23 C26 1.481537
C23 C25 1.396296
C24 C27 1.384890
C24 H50 1.083921
C25 H51 1.082887
C25 C28 1.384885
C26 C29 1.460874
C26 C30 1.346656
C27 H52 1.082003
C27 C28 1.386891
C28 H53 1.082023
C30 H54 1.087067
C31 H57 1.089979
C31 H55 1.086226
C31 H56 1.089852
C32 H59 1.091019
C32 H58 1.091027
C32 H60 1.086720

Solvation input

CPCM Dielectric -0.05708984Eh

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 -1459.12443081 Eh
Nuclear Repulsion 3391.80583068 Eh
Electronic Energy -4850.93026148 Eh
One Electron Energy -8734.44910033 Eh
Two Electron Energy 3883.51883884 Eh
Potential Energy -2911.97036184 Eh
Kinetic Energy 1452.84593104 Eh
Virial Ratio 2.00432152
Dispersion correction -0.038148074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.22107 -22.89398 -0.67291
y -5.13523 7.67249 2.53726
z -19.92791 16.48818 -3.43972
μ [Debye] 10.99815

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12443081 Eh
Final Single Point Energy -1459.16257888
CPCM Dielectric -0.05708984 Eh
Nuclear Repulsion 3391.80583068 Eh
Dispersion correction -0.038148074 Eh

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