GENERAL INFO

Title: coumoxystrobin_CONF362_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422959
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 1.353797
O1 C13 1.350537
O2 C18 1.342270
O2 C21 1.413649
O3 C14 1.208774
O4 C31 1.424281
O4 C29 1.328713
O5 C30 1.322389
O5 C32 1.423837
O6 C29 1.213612
C7 H33 1.090172
C7 C9 1.533736
C7 C8 1.502865
C7 H34 1.091663
C8 C14 1.456492
C8 C10 1.359684
C9 H36 1.094280
C9 H35 1.093879
C9 C12 1.522519
C10 C15 1.493822
C10 C11 1.447955
C11 C16 1.398115
C11 C13 1.393960
C12 H38 1.094491
C12 H37 1.093974
C12 C20 1.521300
C13 C17 1.381900
C15 H40 1.091677
C15 H41 1.091710
C15 H39 1.084785
C16 C19 1.379208
C16 H42 1.081327
C17 H43 1.083000
C17 C18 1.389521
C18 C19 1.399205
C19 H44 1.080372
C20 H46 1.091189
C20 H45 1.092002
C20 H47 1.091948
C21 H49 1.091373
C21 H48 1.095170
C21 C22 1.511161
C22 C24 1.394600
C22 C23 1.400426
C23 C25 1.397282
C23 C26 1.482039
C24 H50 1.084256
C24 C27 1.383873
C25 C28 1.383627
C25 H51 1.083226
C26 C30 1.343977
C26 C29 1.468169
C27 H52 1.082393
C27 C28 1.387556
C28 H53 1.082400
C30 H54 1.087485
C31 H56 1.087027
C31 H57 1.091220
C31 H55 1.090256
C32 H59 1.087117
C32 H58 1.091515
C32 H60 1.091300

Solvation input

CPCM Dielectric -0.04659222Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13338899 Eh
Nuclear Repulsion 3344.96696425 Eh
Electronic Energy -4804.10035324 Eh
One Electron Energy -8641.57082086 Eh
Two Electron Energy 3837.47046762 Eh
Potential Energy -2911.97685699 Eh
Kinetic Energy 1452.84346800 Eh
Virial Ratio 2.00432939
Dispersion correction -0.036333706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.52473 -27.35439 -1.82965
y 12.86163 -9.53711 3.32452
z 5.31768 -6.21681 -0.89913
μ [Debye] 9.91252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13338899 Eh
Final Single Point Energy -1459.1697227
CPCM Dielectric -0.04659222 Eh
Nuclear Repulsion 3344.96696425 Eh
Dispersion correction -0.036333706 Eh

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