GENERAL INFO

Title: coumoxystrobin_CONF106_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423082
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 1.355361
O1 C13 1.350059
O2 C18 1.341175
O2 C21 1.412270
O3 C14 1.209326
O4 C29 1.328368
O4 C31 1.424352
O5 C30 1.322423
O5 C32 1.423611
O6 C29 1.213838
C7 H34 1.090393
C7 H33 1.091557
C7 C8 1.501978
C7 C9 1.531687
C8 C14 1.454160
C8 C10 1.359464
C9 H36 1.094896
C9 H35 1.094175
C9 C12 1.525269
C10 C11 1.445718
C10 C15 1.493828
C11 C13 1.389920
C11 C16 1.402761
C12 H37 1.093407
C12 H38 1.094753
C12 C20 1.522049
C13 C17 1.387699
C15 H39 1.092042
C15 H40 1.091542
C15 H41 1.085490
C16 H42 1.081392
C16 C19 1.373020
C17 H43 1.081409
C17 C18 1.386023
C18 C19 1.402317
C19 H44 1.082393
C20 H45 1.091081
C20 H46 1.091250
C20 H47 1.092267
C21 C22 1.512552
C21 H48 1.095620
C21 H49 1.091576
C22 C23 1.400608
C22 C24 1.395256
C23 C26 1.482249
C23 C25 1.397734
C24 C27 1.383415
C24 H50 1.084261
C25 H51 1.083257
C25 C28 1.383200
C26 C29 1.469167
C26 C30 1.343631
C27 C28 1.387561
C27 H52 1.082362
C28 H53 1.082321
C30 H54 1.087701
C31 H55 1.091357
C31 H57 1.087345
C31 H56 1.090012
C32 H58 1.091341
C32 H60 1.087057
C32 H59 1.091641

Solvation input

CPCM Dielectric -0.04500344Eh

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 -1459.13300620 Eh
Nuclear Repulsion 3370.91637956 Eh
Electronic Energy -4830.04938576 Eh
One Electron Energy -8693.52969709 Eh
Two Electron Energy 3863.48031133 Eh
Potential Energy -2911.97509471 Eh
Kinetic Energy 1452.84208852 Eh
Virial Ratio 2.00433008
Dispersion correction -0.036759147 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.83315 -26.20374 -1.37060
y -12.28554 11.08175 -1.20379
z 9.00928 -11.16114 -2.15185
μ [Debye] 7.17045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1330062 Eh
Final Single Point Energy -1459.16976534
CPCM Dielectric -0.04500344 Eh
Nuclear Repulsion 3370.91637956 Eh
Dispersion correction -0.036759147 Eh

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