Cyfluthrin_CONF334_gas

Title:	Cyfluthrin_CONF334_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454974
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_CONF334_gas
Cl	-2.849645	3.128758	-2.496623
Cl	-5.337808	4.146433	-1.448615
F	4.477778	-1.620938	2.766331
O	0.150941	0.639780	-1.022940
O	0.945293	2.671702	-0.520162
O	2.538836	-3.151500	1.850367
N	1.027622	-1.534182	-3.371330
C	-1.404829	2.603651	1.557811
C	-1.761417	3.458046	0.386752
C	-1.266928	2.055143	0.144186
C	-2.516681	1.990283	2.374821
C	-0.184674	2.952240	2.373933
C	-3.164801	3.808529	0.076284
C	0.054166	1.867099	-0.482315
C	-3.708810	3.706690	-1.129159
C	1.432048	0.268169	-1.523495
C	2.298400	-0.261178	-0.409546
C	1.186406	-0.741409	-2.555724
C	2.002807	-1.498114	0.158650
C	3.328910	0.512302	0.094913
C	2.744887	-1.970920	1.226953
C	4.071945	0.049159	1.173031
C	3.775630	-1.173863	1.727447
C	1.665447	-4.050360	1.288176
C	0.438087	-4.251566	1.896162
C	2.025687	-4.760285	0.152079
C	-0.440740	-5.181597	1.359350
C	1.135965	-5.680401	-0.379810
C	-0.097793	-5.892391	0.219452
H	-1.037371	4.232748	0.145361
H	-2.007602	1.314397	-0.133118
H	-2.169226	1.082451	2.869755
H	-2.849549	2.681685	3.151521
H	-3.384918	1.726405	1.770427
H	0.252766	2.057461	2.820028
H	0.588043	3.449016	1.793130
H	-0.469443	3.620511	3.188464
H	-3.785708	4.202003	0.872747
H	1.920853	1.121752	-2.002863
H	1.193739	-2.097607	-0.240498
H	3.548611	1.480349	-0.333157
H	4.880247	0.636779	1.586655
H	0.180132	-3.690328	2.784510
H	2.990232	-4.594568	-0.310479
H	-1.399790	-5.344319	1.832711
H	1.409975	-6.233109	-1.268299
H	-0.787851	-6.611444	-0.200557

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	1.715263
Cl2	C15	1.717283
F3	C23	1.331228
O4	C14	1.344601
O4	C16	1.424740
O5	C14	1.201218
O6	C21	1.350878
O6	C24	1.373614
N7	C18	1.148440
C8	C10	1.522568
C8	C9	1.492825
C8	C12	1.508757
C8	C11	1.509947
C9	C10	1.507148
C9	C13	1.479431
C9	H30	1.087509
C10	H31	1.083605
C10	C14	1.474162
C11	H32	1.090800
C11	H34	1.090302
C11	H33	1.091834
C12	H35	1.091322
C12	H37	1.091394
C12	H36	1.086835
C13	C15	1.326427
C13	H38	1.083836
C16	H39	1.094225
C16	C17	1.507202
C16	C18	1.464611
C17	C19	1.392922
C17	C20	1.383727
C19	C21	1.384016
C19	H40	1.083191
C20	H41	1.081031
C20	C22	1.388863
C21	C23	1.395788
C22	C23	1.375123
C22	H42	1.081543
C24	C26	1.387257
C24	C25	1.384393
C25	C27	1.387610
C25	H43	1.081985
C26	H44	1.082483
C26	C28	1.386046
C27	H45	1.081816
C27	C29	1.386437
C28	H46	1.081656
C28	C29	1.387881
C29	H47	1.081492

Total SCF energy

	Value	Units
Total Energy	-2149.91257470	Eh
Nuclear Repulsion	2949.08523610	Eh
Electronic Energy	-5098.99781080	Eh
One Electron Energy	-8811.63814684	Eh
Two Electron Energy	3712.64033603	Eh
Potential Energy	-4293.45160512	Eh
Kinetic Energy	2143.53903041	Eh
Virial Ratio	2.00297337
Dispersion correction	-0.024942349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84901	-6.31296	-0.46395
y	-11.04096	11.39701	0.35605
z	19.73611	-18.45552	1.28059
μ [Debye]			3.57837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9125747	Eh
Final Single Point Energy	-2149.93751705
Nuclear Repulsion	2949.0852361	Eh
Dispersion correction	-0.024942349	Eh

Report data

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