GENERAL INFO

Title: coumoxystrobin_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422998
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 1.354094
O1 C13 1.349483
O2 C18 1.342166
O2 C21 1.420854
O3 C14 1.209901
O4 C31 1.425519
O4 C29 1.329086
O5 C32 1.426230
O5 C30 1.320158
O6 C29 1.212752
C7 C8 1.501715
C7 H34 1.091145
C7 H33 1.091590
C7 C9 1.529696
C8 C10 1.359933
C8 C14 1.453490
C9 C12 1.522248
C9 H35 1.094547
C9 H36 1.095154
C10 C15 1.493784
C10 C11 1.446113
C11 C13 1.389748
C11 C16 1.403451
C12 C20 1.520716
C12 H37 1.094348
C12 H38 1.094597
C13 C17 1.386859
C15 H39 1.091559
C15 H40 1.085462
C15 H41 1.091768
C16 H42 1.081505
C16 C19 1.374012
C17 C18 1.385759
C17 H43 1.079647
C18 C19 1.402758
C19 H44 1.082397
C20 H45 1.092113
C20 H46 1.091139
C20 H47 1.091942
C21 H49 1.093633
C21 H48 1.090968
C21 C22 1.508461
C22 C24 1.392944
C22 C23 1.399771
C23 C26 1.482826
C23 C25 1.394954
C24 H50 1.083120
C24 C27 1.385311
C25 H51 1.083085
C25 C28 1.384707
C26 C29 1.466284
C26 C30 1.347142
C27 H52 1.082444
C27 C28 1.387540
C28 H53 1.082371
C30 H54 1.087915
C31 H55 1.086874
C31 H56 1.090585
C31 H57 1.090422
C32 H58 1.091029
C32 H60 1.091804
C32 H59 1.086707

Solvation input

CPCM Dielectric -0.03970739Eh

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 -1459.13981069 Eh
Nuclear Repulsion 3223.88044132 Eh
Electronic Energy -4683.02025202 Eh
One Electron Energy -8399.07176481 Eh
Two Electron Energy 3716.05151280 Eh
Potential Energy -2911.97237555 Eh
Kinetic Energy 1452.83256486 Eh
Virial Ratio 2.00434134
Dispersion correction -0.031867402 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.62127 -33.12033 0.50094
y -3.03730 4.96736 1.93006
z 7.68898 -7.01607 0.67291
μ [Debye] 5.34918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13981069 Eh
Final Single Point Energy -1459.1716781
CPCM Dielectric -0.03970739 Eh
Nuclear Repulsion 3223.88044132 Eh
Dispersion correction -0.031867402 Eh

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