GENERAL INFO

Title: coumoxystrobin_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422911
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 1.354735
O1 C13 1.349505
O2 C18 1.342354
O2 C21 1.420728
O3 C14 1.209879
O4 C29 1.329538
O4 C31 1.424844
O5 C30 1.320397
O5 C32 1.426006
O6 C29 1.212574
C7 C8 1.501784
C7 H34 1.092058
C7 C9 1.530842
C7 H33 1.089968
C8 C10 1.359758
C8 C14 1.453852
C9 H36 1.093596
C9 C12 1.525299
C9 H35 1.095132
C10 C11 1.446300
C10 C15 1.494122
C11 C13 1.389977
C11 C16 1.403268
C12 C20 1.522320
C12 H37 1.094430
C12 H38 1.093403
C13 C17 1.386737
C15 H39 1.091914
C15 H41 1.091420
C15 H40 1.085587
C16 H42 1.081474
C16 C19 1.374042
C17 H43 1.079909
C17 C18 1.385705
C18 C19 1.402637
C19 H44 1.082368
C20 H47 1.091096
C20 H46 1.091157
C20 H45 1.092521
C21 H48 1.093661
C21 H49 1.090860
C21 C22 1.508740
C22 C23 1.400039
C22 C24 1.392902
C23 C26 1.482715
C23 C25 1.395103
C24 H50 1.083115
C24 C27 1.385274
C25 H51 1.083089
C25 C28 1.384791
C26 C30 1.347449
C26 C29 1.466696
C27 C28 1.387419
C27 H52 1.082403
C28 H53 1.082400
C30 H54 1.087828
C31 H55 1.090607
C31 H57 1.090273
C31 H56 1.086947
C32 H60 1.090992
C32 H58 1.091174
C32 H59 1.086229

Solvation input

CPCM Dielectric -0.03957648Eh

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 -1459.13854959 Eh
Nuclear Repulsion 3231.17686774 Eh
Electronic Energy -4690.31541733 Eh
One Electron Energy -8413.66767210 Eh
Two Electron Energy 3723.35225477 Eh
Potential Energy -2911.96844486 Eh
Kinetic Energy 1452.82989527 Eh
Virial Ratio 2.00434232
Dispersion correction -0.032355615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.65907 -34.13551 0.52356
y 0.56699 1.44843 2.01542
z -4.55973 4.63352 0.07379
μ [Debye] 5.29614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13854959 Eh
Final Single Point Energy -1459.1709052
CPCM Dielectric -0.03957648 Eh
Nuclear Repulsion 3231.17686774 Eh
Dispersion correction -0.032355615 Eh

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