GENERAL INFO

Title: coumoxystrobin_CONF939_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422876
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 1.356091
O1 C13 1.349600
O2 C18 1.338459
O2 C21 1.425814
O3 C14 1.209183
O4 C31 1.424491
O4 C29 1.326390
O5 C30 1.321453
O5 C32 1.424931
O6 C29 1.212979
C7 H33 1.091401
C7 C8 1.502184
C7 H34 1.091304
C7 C9 1.530073
C8 C10 1.359649
C8 C14 1.453258
C9 C12 1.522835
C9 H35 1.094550
C9 H36 1.095142
C10 C15 1.493876
C10 C11 1.446186
C11 C13 1.389957
C11 C16 1.403680
C12 C20 1.520907
C12 H38 1.094622
C12 H37 1.094312
C13 C17 1.388922
C15 H40 1.091556
C15 H39 1.085474
C15 H41 1.091747
C16 H42 1.081487
C16 C19 1.372761
C17 C18 1.387252
C17 H43 1.081744
C18 C19 1.404099
C19 H44 1.082331
C20 H47 1.091137
C20 H46 1.092008
C20 H45 1.091895
C21 C22 1.499494
C21 H48 1.094829
C21 H49 1.093685
C22 C24 1.391968
C22 C23 1.399891
C23 C26 1.482264
C23 C25 1.394300
C24 C27 1.385501
C24 H50 1.083892
C25 C28 1.385515
C25 H51 1.083015
C26 C30 1.345495
C26 C29 1.467067
C27 C28 1.387493
C27 H52 1.082300
C28 H53 1.082465
C30 H54 1.087814
C31 H57 1.086822
C31 H55 1.090891
C31 H56 1.090549
C32 H59 1.087080
C32 H58 1.091282
C32 H60 1.091548

Solvation input

CPCM Dielectric -0.04632961Eh

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 -1459.13852817 Eh
Nuclear Repulsion 3121.22638027 Eh
Electronic Energy -4580.36490844 Eh
One Electron Energy -8193.82468782 Eh
Two Electron Energy 3613.45977939 Eh
Potential Energy -2911.97592055 Eh
Kinetic Energy 1452.83739238 Eh
Virial Ratio 2.00433712
Dispersion correction -0.029694642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.59894 -30.44195 -1.84301
y -5.06254 6.10818 1.04564
z 15.62662 -14.78635 0.84027
μ [Debye] 5.79402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13852817 Eh
Final Single Point Energy -1459.16822281
CPCM Dielectric -0.04632961 Eh
Nuclear Repulsion 3121.22638027 Eh
Dispersion correction -0.029694642 Eh

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