Flufenoxuron_CONF6_gas

Title:	Flufenoxuron_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343639
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_CONF6_gas
Cl	5.586653	-2.858581	1.309204
F	-1.065392	-1.592058	-1.512889
F	7.548553	1.383214	-2.093051
F	7.065179	2.869173	-0.618709
F	8.426057	1.270160	-0.133434
F	-6.098875	1.831277	-2.324744
F	-7.004727	-0.745612	1.458614
O	3.018113	-1.702397	0.843550
O	-2.816599	0.845923	2.354391
O	-4.477097	-0.381439	-1.227961
N	-2.323239	-0.240198	0.399008
N	-4.450189	0.601507	0.826626
C	1.710856	-1.298799	0.748745
C	3.995383	-0.865694	0.443449
C	-0.979491	-0.555774	0.589520
C	6.148103	0.728184	-0.329264
C	0.978064	-1.636794	-0.377688
C	1.120999	-0.598286	1.783313
C	-0.344787	-1.264145	-0.431339
C	-0.213785	-0.229272	1.707471
C	5.307026	-1.312555	0.611129
C	3.776380	0.387004	-0.115629
C	6.373229	-0.523809	0.226920
C	4.846946	1.175809	-0.499657
C	7.299945	1.564389	-0.790181
C	-6.499663	0.538614	-0.423609
C	-3.124263	0.415329	1.269535
C	-5.047790	0.195017	-0.331175
C	-6.975798	1.321641	-1.466836
C	-7.437547	0.028664	0.462030
C	-8.317229	1.607645	-1.619227
C	-8.788861	0.279664	0.342045
C	-9.216910	1.077775	-0.706862
H	1.421059	-2.191789	-1.193924
H	1.697775	-0.342935	2.662084
H	-0.657813	0.312365	2.525409
H	2.768767	0.755030	-0.251708
H	7.376367	-0.898633	0.374119
H	4.647994	2.147811	-0.929760
H	-2.752315	-0.529291	-0.475857
H	-5.007631	1.101828	1.502632
H	-8.646504	2.231907	-2.437693
H	-9.484771	-0.145736	1.051304
H	-10.271399	1.289147	-0.816763

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	1.719214
F2	C19	1.340354
F3	C25	1.338694
F4	C25	1.336779
F5	C25	1.336419
F6	C29	1.328431
F7	C30	1.334172
O8	C13	1.371423
O8	C14	1.347297
O9	C27	1.207055
O10	C28	1.209222
N11	C27	1.352469
N11	C15	1.393392
N11	H40	1.016400
N12	C27	1.410287
N12	H41	1.008983
N12	C28	1.364868
C13	C18	1.381659
C13	C17	1.385668
C14	C21	1.395782
C14	C22	1.389166
C15	C19	1.395275
C15	C20	1.393816
C16	C24	1.386511
C16	C25	1.496136
C16	C23	1.388348
C17	C19	1.375384
C17	H34	1.081899
C18	H35	1.081718
C18	C20	1.386929
C20	H36	1.076826
C21	C23	1.380770
C22	H37	1.081316
C22	C24	1.384125
C23	H38	1.080947
C24	H39	1.081369
C26	C29	1.388581
C26	C28	1.494837
C26	C30	1.387095
C29	C31	1.380021
C30	C32	1.379655
C31	C33	1.386578
C31	H42	1.080746
C32	H43	1.080881
C32	C33	1.385790
C33	H44	1.081066

Total SCF energy

	Value	Units
Total Energy	-2201.55690420	Eh
Nuclear Repulsion	3273.37997899	Eh
Electronic Energy	-5474.93688319	Eh
One Electron Energy	-9537.61484601	Eh
Two Electron Energy	4062.67796282	Eh
Potential Energy	-4396.11188482	Eh
Kinetic Energy	2194.55498062	Eh
Virial Ratio	2.00319059
Dispersion correction	-0.020651549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.55336	30.46907	-3.08429
y	2.70472	-2.12607	0.57864
z	4.92647	-4.92937	-0.00290
μ [Debye]			7.97642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.5569042	Eh
Final Single Point Energy	-2201.57755575
Nuclear Repulsion	3273.37997899	Eh
Dispersion correction	-0.020651549	Eh

Report data

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