GENERAL INFO

Title: coumoxystrobin_CONF166_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423045
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 1.354322
O1 C13 1.349239
O2 C21 1.413804
O2 C18 1.341422
O3 C14 1.209485
O4 C29 1.329391
O4 C31 1.424730
O5 C32 1.422763
O5 C30 1.322409
O6 C29 1.213461
C7 H34 1.092336
C7 H33 1.090187
C7 C8 1.502930
C7 C9 1.532701
C8 C10 1.360587
C8 C14 1.455898
C9 H35 1.093592
C9 C12 1.522667
C9 H36 1.094310
C10 C15 1.494785
C10 C11 1.447464
C11 C16 1.403231
C11 C13 1.389759
C12 C20 1.521447
C12 H37 1.094037
C12 H38 1.094630
C13 C17 1.388424
C15 H39 1.091784
C15 H40 1.091765
C15 H41 1.084707
C16 H42 1.081473
C16 C19 1.373435
C17 H43 1.081529
C17 C18 1.385496
C18 C19 1.402156
C19 H44 1.082659
C20 H47 1.092260
C20 H46 1.091132
C20 H45 1.092150
C21 H48 1.091433
C21 C22 1.510608
C21 H49 1.095340
C22 C24 1.393212
C22 C23 1.400880
C23 C26 1.481012
C23 C25 1.396237
C24 C27 1.385017
C24 H50 1.084426
C25 H51 1.083278
C25 C28 1.384783
C26 C30 1.345722
C26 C29 1.463303
C27 H52 1.082397
C27 C28 1.387108
C28 H53 1.082532
C30 H54 1.087411
C31 H57 1.090770
C31 H55 1.087209
C31 H56 1.090858
C32 H60 1.087528
C32 H58 1.091949
C32 H59 1.092364

Solvation input

CPCM Dielectric -0.04472914Eh

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 -1459.13493441 Eh
Nuclear Repulsion 3350.68858293 Eh
Electronic Energy -4809.82351733 Eh
One Electron Energy -8652.59482586 Eh
Two Electron Energy 3842.77130853 Eh
Potential Energy -2911.97601207 Eh
Kinetic Energy 1452.84107766 Eh
Virial Ratio 2.00433210
Dispersion correction -0.036353640 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.19955 -30.52507 -0.32552
y -4.81936 3.84128 -0.97808
z 7.30599 -5.78076 1.52523
μ [Debye] 4.67921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13493441 Eh
Final Single Point Energy -1459.17128805
CPCM Dielectric -0.04472914 Eh
Nuclear Repulsion 3350.68858293 Eh
Dispersion correction -0.036353640 Eh

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