GENERAL INFO

Title: coumoxystrobin_CONF171_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423042
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 1.349620
O1 C14 1.354996
O2 C21 1.413613
O2 C18 1.341475
O3 C14 1.209271
O4 C29 1.329560
O4 C31 1.423831
O5 C30 1.322286
O5 C32 1.423148
O6 C29 1.213644
C7 H34 1.090101
C7 C8 1.501154
C7 H33 1.091565
C7 C9 1.531040
C8 C14 1.453221
C8 C10 1.359630
C9 H36 1.095358
C9 H35 1.093803
C9 C12 1.524902
C10 C15 1.494029
C10 C11 1.445484
C11 C16 1.403388
C11 C13 1.389629
C12 H37 1.093388
C12 H38 1.094492
C12 C20 1.521961
C13 C17 1.387775
C15 H39 1.085707
C15 H40 1.091582
C15 H41 1.091989
C16 H42 1.081434
C16 C19 1.372908
C17 H43 1.081293
C17 C18 1.385390
C18 C19 1.402537
C19 H44 1.082423
C20 H46 1.092470
C20 H47 1.091061
C20 H45 1.091179
C21 H48 1.091481
C21 C22 1.511302
C21 H49 1.095488
C22 C24 1.393373
C22 C23 1.401140
C23 C26 1.481271
C23 C25 1.396561
C24 C27 1.384461
C24 H50 1.084359
C25 H51 1.083050
C25 C28 1.384810
C26 C30 1.346434
C26 C29 1.464071
C27 H52 1.082362
C27 C28 1.386766
C28 H53 1.082325
C30 H54 1.087500
C31 H55 1.087011
C31 H56 1.090567
C31 H57 1.090652
C32 H60 1.091810
C32 H59 1.091303
C32 H58 1.087374

Solvation input

CPCM Dielectric -0.04474516Eh

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 -1459.13420885 Eh
Nuclear Repulsion 3363.49176377 Eh
Electronic Energy -4822.62597263 Eh
One Electron Energy -8678.07654762 Eh
Two Electron Energy 3855.45057499 Eh
Potential Energy -2911.99013269 Eh
Kinetic Energy 1452.85592384 Eh
Virial Ratio 2.00432134
Dispersion correction -0.036817155 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.00925 -30.21195 -0.20270
y -15.00495 14.39451 -0.61043
z 5.72437 -4.05250 1.67186
μ [Debye] 4.55318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13420885 Eh
Final Single Point Energy -1459.17102601
CPCM Dielectric -0.04474516 Eh
Nuclear Repulsion 3363.49176377 Eh
Dispersion correction -0.036817155 Eh

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