Flufenoxuron_CONF33_octanol

Title:	Flufenoxuron_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF33_octanol
Cl	5.279774	-3.041707	0.595913
F	-1.349750	-2.065156	-2.095391
F	7.554509	2.656016	-0.430667
F	7.321883	2.283894	1.671710
F	8.584466	1.007986	0.489756
F	-7.103396	-1.355791	1.408177
F	-6.047006	2.768926	-0.520933
O	3.024515	-1.675110	-0.518913
O	-2.686749	0.383736	-2.144373
O	-4.559736	-0.080427	1.492871
N	-2.371898	-0.459306	-0.059415
N	-4.451968	0.345810	-0.741797
C	1.716661	-1.297279	-0.396784
C	4.034181	-0.814400	-0.263659
C	-1.001074	-0.721053	-0.198254
C	6.254377	0.798937	0.196633
C	0.840813	-1.796967	-1.347384
C	1.255545	-0.526198	0.660695
C	-0.504472	-1.523193	-1.217299
C	-0.095523	-0.233667	0.736570
C	5.209340	-1.354573	0.253017
C	3.979065	0.544714	-0.544194
C	6.317632	-0.558300	0.478851
C	5.081408	1.346451	-0.309328
C	7.429643	1.681972	0.478382
C	-6.522453	0.686371	0.433319
C	-3.105371	0.101645	-1.041528
C	-5.087203	0.283819	0.460826
C	-7.490075	-0.160562	0.961869
C	-6.957417	1.920285	-0.032985
C	-8.824918	0.177432	1.013935
C	-8.279983	2.307690	0.008096
C	-9.208582	1.421351	0.533379
H	1.195414	-2.417431	-2.160947
H	1.928286	-0.151217	1.420825
H	-0.461905	0.379093	1.550564
H	3.080339	0.983762	-0.957763
H	7.214759	-1.011408	0.878835
H	5.009320	2.401256	-0.538314
H	-2.786684	-0.545042	0.861330
H	-4.985735	0.647515	-1.547186
H	-9.549051	-0.516354	1.420124
H	-8.576458	3.281238	-0.359012
H	-10.251336	1.705524	0.570833

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.723067
F2	C19	1.333891
F3	C25	1.338179
F4	C25	1.340878
F5	C25	1.337162
F6	C29	1.333148
F7	C30	1.336837
O8	C13	1.366804
O8	C14	1.351074
O9	C27	1.212884
O10	C28	1.214913
N11	H40	1.013494
N11	C27	1.348034
N11	C15	1.402479
N12	C28	1.361495
N12	H41	1.012218
N12	C27	1.400992
C13	C17	1.385799
C13	C18	1.387608
C14	C21	1.392745
C14	C22	1.388859
C15	C19	1.388703
C15	C20	1.389771
C16	C25	1.496791
C16	C24	1.389829
C16	C23	1.387711
C17	H34	1.082868
C17	C19	1.379009
C18	C20	1.384455
C18	H35	1.082122
C20	H36	1.082727
C21	C23	1.383244
C22	H37	1.082364
C22	C24	1.383150
C23	H38	1.081726
C24	H39	1.081779
C26	C28	1.490888
C26	C30	1.388948
C26	C29	1.390307
C29	C31	1.377954
C30	C32	1.378750
C31	H42	1.081988
C31	C33	1.387612
C32	C33	1.387017
C32	H43	1.081879
C33	H44	1.081431

Solvation input


CPCM Dielectric	-0.03803445Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2201.57974353	Eh
Nuclear Repulsion	3270.50740078	Eh
Electronic Energy	-5472.08714431	Eh
One Electron Energy	-9532.48350027	Eh
Two Electron Energy	4060.39635596	Eh
Potential Energy	-4396.06933354	Eh
Kinetic Energy	2194.48959001	Eh
Virial Ratio	2.00323089
Dispersion correction	-0.020707047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52155	29.48117	-3.04038
y	3.60728	-2.57485	1.03243
z	-0.32677	0.88149	0.55472
μ [Debye]			8.28233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57974353	Eh
Final Single Point Energy	-2201.60045058
CPCM Dielectric	-0.03803445	Eh
Nuclear Repulsion	3270.50740078	Eh
Dispersion correction	-0.020707047	Eh

Report data

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