GENERAL INFO

Title: coumoxystrobin_CONF241_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423011
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 1.353905
O1 C13 1.350686
O2 C18 1.342102
O2 C21 1.414118
O3 C14 1.209023
O4 C29 1.329392
O4 C31 1.424566
O5 C30 1.322768
O5 C32 1.423801
O6 C29 1.213525
C7 C8 1.502098
C7 H34 1.091873
C7 H33 1.089638
C7 C9 1.533641
C8 C14 1.456494
C8 C10 1.359484
C9 H35 1.093891
C9 H36 1.094336
C9 C12 1.523063
C10 C11 1.448099
C10 C15 1.494435
C11 C13 1.394192
C11 C16 1.397925
C12 H37 1.094195
C12 C20 1.521117
C12 H38 1.094568
C13 C17 1.381006
C15 H40 1.091551
C15 H41 1.084718
C15 H39 1.091797
C16 H42 1.081419
C16 C19 1.379885
C17 C18 1.389568
C17 H43 1.083453
C18 C19 1.398418
C19 H44 1.080612
C20 H47 1.092248
C20 H45 1.091432
C20 H46 1.092409
C21 H49 1.095020
C21 H48 1.091377
C21 C22 1.510043
C22 C24 1.392982
C22 C23 1.401228
C23 C26 1.481090
C23 C25 1.396228
C24 C27 1.384941
C24 H50 1.084321
C25 H51 1.083141
C25 C28 1.384834
C26 C29 1.463666
C26 C30 1.345618
C27 H52 1.082412
C27 C28 1.386718
C28 H53 1.082375
C30 H54 1.087392
C31 H57 1.090734
C31 H55 1.087565
C31 H56 1.090724
C32 H59 1.092034
C32 H58 1.091477
C32 H60 1.086967

Solvation input

CPCM Dielectric -0.04540828Eh

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 -1459.13435235 Eh
Nuclear Repulsion 3381.50276002 Eh
Electronic Energy -4840.63711237 Eh
One Electron Energy -8713.78020334 Eh
Two Electron Energy 3873.14309097 Eh
Potential Energy -2911.98483129 Eh
Kinetic Energy 1452.85047894 Eh
Virial Ratio 2.00432520
Dispersion correction -0.037620036 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.35656 -22.99237 -0.63581
y -5.01462 7.32926 2.31464
z -19.76208 16.64129 -3.12079
μ [Debye] 10.00743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13435235 Eh
Final Single Point Energy -1459.17197239
CPCM Dielectric -0.04540828 Eh
Nuclear Repulsion 3381.50276002 Eh
Dispersion correction -0.037620036 Eh

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