GENERAL INFO

Title: coumoxystrobin_CONF347_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422962
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 1.349485
O1 C14 1.354912
O2 C21 1.415102
O2 C18 1.340903
O3 C14 1.208990
O4 C29 1.331416
O4 C31 1.424321
O5 C32 1.422816
O5 C30 1.324785
O6 C29 1.212177
C7 H34 1.090695
C7 H33 1.091149
C7 C8 1.501866
C7 C9 1.530976
C8 C10 1.359119
C8 C14 1.453850
C9 C12 1.525017
C9 H35 1.094061
C9 H36 1.094548
C10 C11 1.446423
C10 C15 1.493610
C11 C13 1.389920
C11 C16 1.403299
C12 H37 1.093408
C12 H38 1.094591
C12 C20 1.522141
C13 C17 1.387696
C15 H40 1.091796
C15 H39 1.085467
C15 H41 1.091562
C16 H42 1.081609
C16 C19 1.373674
C17 C18 1.385562
C17 H43 1.081264
C18 C19 1.402477
C19 H44 1.082527
C20 H47 1.091265
C20 H46 1.091043
C20 H45 1.092178
C21 H48 1.090991
C21 H49 1.095227
C21 C22 1.510088
C22 C24 1.393004
C22 C23 1.400514
C23 C26 1.481233
C23 C25 1.395684
C24 H50 1.084266
C24 C27 1.384860
C25 C28 1.385001
C25 H51 1.082982
C26 C29 1.463390
C26 C30 1.346173
C27 H52 1.082378
C27 C28 1.386695
C28 H53 1.082251
C30 H54 1.086392
C31 H56 1.090455
C31 H57 1.087090
C31 H55 1.090435
C32 H58 1.087224
C32 H59 1.091493
C32 H60 1.091893

Solvation input

CPCM Dielectric -0.04691196Eh

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 -1459.13465232 Eh
Nuclear Repulsion 3325.89349736 Eh
Electronic Energy -4785.02814968 Eh
One Electron Energy -8603.15143104 Eh
Two Electron Energy 3818.12328136 Eh
Potential Energy -2911.98870496 Eh
Kinetic Energy 1452.85405264 Eh
Virial Ratio 2.00432294
Dispersion correction -0.035364642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.83803 -33.39140 0.44663
y -11.75386 9.66919 -2.08466
z 7.64064 -4.58454 3.05610
μ [Debye] 9.47142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13465232 Eh
Final Single Point Energy -1459.17001697
CPCM Dielectric -0.04691196 Eh
Nuclear Repulsion 3325.89349736 Eh
Dispersion correction -0.035364642 Eh

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