GENERAL INFO

Title: coumoxystrobin_CONF338_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422966
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 C13 1.349580
O1 C14 1.355021
O2 C18 1.340971
O2 C21 1.415116
O3 C14 1.209323
O4 C31 1.424700
O4 C29 1.331038
O5 C30 1.324513
O5 C32 1.422489
O6 C29 1.212457
C7 C8 1.501960
C7 H34 1.090218
C7 C9 1.530701
C7 H33 1.091449
C8 C10 1.359695
C8 C14 1.453904
C9 C12 1.525371
C9 H36 1.094752
C9 H35 1.094208
C10 C15 1.493594
C10 C11 1.446121
C11 C16 1.403443
C11 C13 1.389825
C12 C20 1.521865
C12 H37 1.093421
C12 H38 1.094719
C13 C17 1.387814
C15 H40 1.091577
C15 H39 1.091941
C15 H41 1.085485
C16 H42 1.081524
C16 C19 1.373420
C17 H43 1.081195
C17 C18 1.385627
C18 C19 1.402804
C19 H44 1.082405
C20 H46 1.090997
C20 H47 1.091157
C20 H45 1.092145
C21 C22 1.510420
C21 H48 1.095327
C21 H49 1.091049
C22 C24 1.392966
C22 C23 1.400574
C23 C25 1.395668
C23 C26 1.481203
C24 H50 1.084080
C24 C27 1.384477
C25 C28 1.384865
C25 H51 1.082924
C26 C30 1.346524
C26 C29 1.463014
C27 C28 1.386686
C27 H52 1.082296
C28 H53 1.082296
C30 H54 1.086498
C31 H55 1.090339
C31 H57 1.090333
C31 H56 1.087149
C32 H59 1.091847
C32 H60 1.091627
C32 H58 1.087358

Solvation input

CPCM Dielectric -0.04711611Eh

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 -1459.13423522 Eh
Nuclear Repulsion 3349.42268578 Eh
Electronic Energy -4808.55692100 Eh
One Electron Energy -8650.11872666 Eh
Two Electron Energy 3841.56180567 Eh
Potential Energy -2911.98499802 Eh
Kinetic Energy 1452.85076280 Eh
Virial Ratio 2.00432493
Dispersion correction -0.035894127 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.87128 -31.95125 0.92003
y 6.45062 -3.09253 3.35809
z -14.60938 13.33857 -1.27080
μ [Debye] 9.42119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13423522 Eh
Final Single Point Energy -1459.17012935
CPCM Dielectric -0.04711611 Eh
Nuclear Repulsion 3349.42268578 Eh
Dispersion correction -0.035894127 Eh

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