GENERAL INFO

Title: coumoxystrobin_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422715
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 1.356301
O1 C13 1.354008
O2 C18 1.343539
O2 C21 1.413836
O3 C14 1.212812
O4 C29 1.328408
O4 C31 1.427036
O5 C30 1.322881
O5 C32 1.426357
O6 C29 1.216671
C7 H34 1.090888
C7 C9 1.529358
C7 H33 1.091065
C7 C8 1.501112
C8 C14 1.450529
C8 C10 1.360052
C9 C12 1.522122
C9 H36 1.094641
C9 H35 1.094893
C10 C11 1.444724
C10 C15 1.492897
C11 C13 1.389270
C11 C16 1.402946
C12 H38 1.093901
C12 C20 1.520451
C12 H37 1.094196
C13 C17 1.387146
C15 H39 1.091739
C15 H40 1.091267
C15 H41 1.085251
C16 H42 1.081070
C16 C19 1.373100
C17 H43 1.081362
C17 C18 1.385960
C18 C19 1.402180
C19 H44 1.082093
C20 H45 1.090726
C20 H47 1.091586
C20 H46 1.091546
C21 C22 1.512492
C21 H48 1.094986
C21 H49 1.091100
C22 C23 1.400757
C22 C24 1.395422
C23 C26 1.482211
C23 C25 1.398049
C24 H50 1.083983
C24 C27 1.383437
C25 H51 1.083001
C25 C28 1.383095
C26 C29 1.467280
C26 C30 1.344606
C27 C28 1.387822
C27 H52 1.082014
C28 H53 1.081940
C30 H54 1.087145
C31 H57 1.090556
C31 H55 1.089413
C31 H56 1.086795
C32 H59 1.090427
C32 H58 1.086339
C32 H60 1.090925

Solvation input

CPCM Dielectric -0.05571766Eh

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 -1459.12384026 Eh
Nuclear Repulsion 3373.61305092 Eh
Electronic Energy -4832.73689118 Eh
One Electron Energy -8698.98318720 Eh
Two Electron Energy 3866.24629601 Eh
Potential Energy -2911.96526253 Eh
Kinetic Energy 1452.84142227 Eh
Virial Ratio 2.00432423
Dispersion correction -0.036717006 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.04061 -25.42902 -1.38841
y -14.65148 13.13099 -1.52049
z 10.71139 -12.90346 -2.19207
μ [Debye] 7.64432

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12384026 Eh
Final Single Point Energy -1459.16055727
CPCM Dielectric -0.05571766 Eh
Nuclear Repulsion 3373.61305092 Eh
Dispersion correction -0.036717006 Eh

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