GENERAL INFO

Title: coumoxystrobin_CONF935_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422878
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 1.356062
O1 C13 1.349314
O2 C18 1.337966
O2 C21 1.426130
O3 C14 1.209164
O4 C29 1.326917
O4 C31 1.424197
O5 C30 1.321010
O5 C32 1.425343
O6 C29 1.213561
C7 H33 1.091617
C7 C8 1.502095
C7 H34 1.090874
C7 C9 1.530162
C8 C10 1.359312
C8 C14 1.453456
C9 C12 1.522503
C9 H35 1.094543
C9 H36 1.095139
C10 C15 1.494194
C10 C11 1.445980
C11 C13 1.390044
C11 C16 1.403411
C12 C20 1.521605
C12 H38 1.094619
C12 H37 1.094560
C13 C17 1.388798
C15 H39 1.091827
C15 H41 1.085537
C15 H40 1.091751
C16 H42 1.081512
C16 C19 1.372761
C17 C18 1.387216
C17 H43 1.082022
C18 C19 1.403738
C19 H44 1.082490
C20 H47 1.091152
C20 H46 1.092410
C20 H45 1.092227
C21 C22 1.499246
C21 H48 1.094793
C21 H49 1.093704
C22 C24 1.391784
C22 C23 1.399927
C23 C26 1.482770
C23 C25 1.393895
C24 C27 1.386022
C24 H50 1.084059
C25 C28 1.386280
C25 H51 1.083310
C26 C30 1.345055
C26 C29 1.466503
C27 C28 1.387520
C27 H52 1.082509
C28 H53 1.082664
C30 H54 1.087806
C31 H57 1.090431
C31 H55 1.086740
C31 H56 1.091056
C32 H60 1.087431
C32 H59 1.091556
C32 H58 1.091377

Solvation input

CPCM Dielectric -0.04642091Eh

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 -1459.13848899 Eh
Nuclear Repulsion 3125.72059386 Eh
Electronic Energy -4584.85908285 Eh
One Electron Energy -8202.82049733 Eh
Two Electron Energy 3617.96141447 Eh
Potential Energy -2911.97377160 Eh
Kinetic Energy 1452.83528261 Eh
Virial Ratio 2.00433856
Dispersion correction -0.029765490 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.57220 -30.36898 -1.79678
y -5.54247 6.53544 0.99297
z 15.39710 -14.57895 0.81816
μ [Debye] 5.61720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13848899 Eh
Final Single Point Energy -1459.16825448
CPCM Dielectric -0.04642091 Eh
Nuclear Repulsion 3125.72059386 Eh
Dispersion correction -0.029765490 Eh

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