GENERAL INFO

Title: coumoxystrobin_CONF461_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422721
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 1.355526
O1 C13 1.354129
O2 C18 1.344408
O2 C21 1.416191
O3 C14 1.212382
O4 C29 1.329166
O4 C31 1.427696
O5 C30 1.322795
O5 C32 1.425872
O6 C29 1.216489
C7 C9 1.535228
C7 H33 1.091925
C7 H34 1.089049
C7 C8 1.502760
C8 C10 1.360337
C8 C14 1.454754
C9 C12 1.525178
C9 H35 1.094112
C9 H36 1.092339
C10 C11 1.447253
C10 C15 1.492553
C11 C16 1.398280
C11 C13 1.393172
C12 H38 1.092820
C12 H37 1.095204
C12 C20 1.521710
C13 C17 1.381472
C15 H39 1.092051
C15 H40 1.083833
C15 H41 1.091009
C16 H42 1.080982
C16 C19 1.378838
C17 H43 1.082925
C17 C18 1.389092
C18 C19 1.398880
C19 H44 1.080325
C20 H45 1.091775
C20 H46 1.090845
C20 H47 1.090469
C21 H48 1.094683
C21 H49 1.090857
C21 C22 1.511454
C22 C24 1.394763
C22 C23 1.400872
C23 C25 1.397245
C23 C26 1.482609
C24 H50 1.083848
C24 C27 1.383913
C25 C28 1.383525
C25 H51 1.082984
C26 C30 1.344661
C26 C29 1.466862
C27 C28 1.387677
C27 H52 1.082099
C28 H53 1.081923
C30 H54 1.087157
C31 H55 1.086629
C31 H57 1.089645
C31 H56 1.090397
C32 H60 1.086482
C32 H59 1.090861
C32 H58 1.090411

Solvation input

CPCM Dielectric -0.05859022Eh

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 -1459.12245904 Eh
Nuclear Repulsion 3398.38393510 Eh
Electronic Energy -4857.50639415 Eh
One Electron Energy -8748.42181551 Eh
Two Electron Energy 3890.91542137 Eh
Potential Energy -2911.95324838 Eh
Kinetic Energy 1452.83078934 Eh
Virial Ratio 2.00433063
Dispersion correction -0.038312694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.31455 -18.80561 -2.49106
y 5.59695 -2.30828 3.28867
z 21.25403 -20.39143 0.86260
μ [Debye] 10.71324

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12245904 Eh
Final Single Point Energy -1459.16077174
CPCM Dielectric -0.05859022 Eh
Nuclear Repulsion 3398.3839351 Eh
Dispersion correction -0.038312694 Eh

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