GENERAL INFO

Title: coumoxystrobin_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422932
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 1.355814
O1 C13 1.349985
O2 C18 1.341096
O2 C21 1.411122
O3 C14 1.209383
O4 C29 1.327946
O4 C31 1.424398
O5 C30 1.322006
O5 C32 1.423260
O6 C29 1.213801
C7 H34 1.091024
C7 H33 1.091551
C7 C8 1.502232
C7 C9 1.530245
C8 C10 1.359422
C8 C14 1.453673
C9 C12 1.522622
C9 H35 1.095229
C9 H36 1.094935
C10 C11 1.445292
C10 C15 1.493770
C11 C13 1.389629
C11 C16 1.402772
C12 H37 1.094566
C12 C20 1.520987
C12 H38 1.094224
C13 C17 1.387945
C15 H39 1.092047
C15 H41 1.085573
C15 H40 1.091471
C16 H42 1.081362
C16 C19 1.372585
C17 H43 1.081572
C17 C18 1.385961
C18 C19 1.402349
C19 H44 1.082501
C20 H45 1.091169
C20 H47 1.091900
C20 H46 1.092027
C21 C22 1.513682
C21 H48 1.095760
C21 H49 1.091598
C22 C23 1.400632
C22 C24 1.395938
C23 C26 1.481467
C23 C25 1.398527
C24 H50 1.084402
C24 C27 1.382673
C25 H51 1.083150
C25 C28 1.382571
C26 C29 1.469618
C26 C30 1.343723
C27 C28 1.387846
C27 H52 1.082341
C28 H53 1.082232
C30 H54 1.087646
C31 H56 1.091049
C31 H55 1.087413
C31 H57 1.089569
C32 H59 1.091392
C32 H58 1.087051
C32 H60 1.091870

Solvation input

CPCM Dielectric -0.04450745Eh

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 -1459.13302645 Eh
Nuclear Repulsion 3386.74702935 Eh
Electronic Energy -4845.88005580 Eh
One Electron Energy -8725.03002501 Eh
Two Electron Energy 3879.14996921 Eh
Potential Energy -2911.98316732 Eh
Kinetic Energy 1452.85014086 Eh
Virial Ratio 2.00432452
Dispersion correction -0.037161310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.44790 -25.55689 -1.10899
y -16.15041 15.24036 -0.91005
z 7.33133 -9.83100 -2.49967
μ [Debye] 7.32568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13302645 Eh
Final Single Point Energy -1459.17018776
CPCM Dielectric -0.04450745 Eh
Nuclear Repulsion 3386.74702935 Eh
Dispersion correction -0.037161310 Eh

Report data Creative Commons License
This HTML file Creative Commons License