Cyfluthrin_CONF14_gas

Title:	Cyfluthrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454895
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF14_gas
Cl	-4.032899	3.741547	1.921080
Cl	-5.809523	3.483019	-0.341418
F	4.541474	-2.376488	2.288254
O	0.911115	0.887820	-1.625476
O	0.870954	2.223545	0.170130
O	2.586558	-3.330739	0.809328
N	3.094827	0.147245	-3.993111
C	-1.759018	0.499894	0.613129
C	-2.095570	1.928234	0.286077
C	-1.141840	1.172674	-0.599635
C	-2.768354	-0.585339	0.328565
C	-0.921768	0.226442	1.838383
C	-3.412014	2.304102	-0.258020
C	0.292567	1.518407	-0.606877
C	-4.296729	3.074095	0.361926
C	2.327811	0.948685	-1.626707
C	2.927243	0.064387	-0.559575
C	2.739378	0.501306	-2.959973
C	2.433942	-1.227663	-0.393754
C	3.957259	0.529551	0.234963
C	2.979610	-2.059180	0.569088
C	4.515744	-0.302030	1.196893
C	4.025620	-1.576264	1.357646
C	1.396534	-3.766530	0.283122
C	0.242481	-3.644625	1.041236
C	1.368153	-4.356753	-0.970573
C	-0.955403	-4.128041	0.536276
C	0.162560	-4.829807	-1.468712
C	-0.999837	-4.715191	-0.720192
H	-1.632437	2.662384	0.936731
H	-1.522154	0.826478	-1.554925
H	-3.483072	-0.664773	1.149293
H	-3.336759	-0.410714	-0.584331
H	-2.265715	-1.548055	0.222810
H	-0.317466	-0.672129	1.696765
H	-0.251097	1.043771	2.091852
H	-1.574875	0.056507	2.695749
H	-3.691051	1.933403	-1.236900
H	2.676400	1.978252	-1.491979
H	1.624819	-1.584465	-1.018942
H	4.326179	1.539981	0.120789
H	5.319383	0.042341	1.833323
H	0.290609	-3.196684	2.025501
H	2.280743	-4.451177	-1.545053
H	-1.855718	-4.050534	1.131667
H	0.135174	-5.292036	-2.446382
H	-1.935591	-5.091813	-1.110562

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	C15	1.716409
Cl2	C15	1.717690
F3	C23	1.331351
O4	C14	1.348253
O4	C16	1.418003
O5	C14	1.198120
O6	C21	1.352430
O6	C24	1.372211
N7	C18	1.148511
C8	C12	1.508977
C8	C9	1.503458
C8	C10	1.518005
C8	C11	1.509128
C9	H30	1.084813
C9	C13	1.473208
C9	C10	1.504978
C10	H31	1.084928
C10	C14	1.475502
C11	H32	1.091204
C11	H33	1.089476
C11	H34	1.091170
C12	H36	1.087232
C12	H37	1.091102
C12	H35	1.092093
C13	H38	1.083275
C13	C15	1.326628
C16	H39	1.095296
C16	C18	1.465310
C16	C17	1.509991
C17	C20	1.381521
C17	C19	1.392923
C19	C21	1.384283
C19	H40	1.082981
C20	C22	1.388791
C20	H41	1.081715
C21	C23	1.396126
C22	H42	1.081420
C22	C23	1.374676
C24	C26	1.385973
C24	C25	1.386159
C25	H43	1.082472
C25	C27	1.386940
C26	C28	1.387580
C26	H44	1.082480
C27	H45	1.082158
C27	C29	1.387599
C28	C29	1.387294
C28	H46	1.081778
C29	H47	1.081605

Total SCF energy

	Value	Units
Total Energy	-2149.91189994	Eh
Nuclear Repulsion	2987.30654333	Eh
Electronic Energy	-5137.21844327	Eh
One Electron Energy	-8887.46174054	Eh
Two Electron Energy	3750.24329727	Eh
Potential Energy	-4293.44700914	Eh
Kinetic Energy	2143.53510920	Eh
Virial Ratio	2.00297489
Dispersion correction	-0.027189552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87934	-5.71219	-0.83284
y	-22.45052	21.90368	-0.54684
z	-2.08694	2.59362	0.50668
μ [Debye]			2.84112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91189994	Eh
Final Single Point Energy	-2149.93908949
Nuclear Repulsion	2987.30654333	Eh
Dispersion correction	-0.027189552	Eh

Report data

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