Cyfluthrin_CONF211_gas

Title:	Cyfluthrin_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454929
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_CONF211_gas
Cl	-3.120810	5.894951	-0.363865
Cl	-5.202615	4.830149	-2.051845
F	3.890557	-3.170616	2.343678
O	0.390561	0.646954	-1.145611
O	0.655391	2.351565	0.284143
O	2.942696	-4.059852	-0.060460
N	2.206337	-0.121960	-3.796320
C	-2.332282	1.752751	0.991529
C	-2.277433	2.886785	0.012056
C	-1.541829	1.594343	-0.292333
C	-3.584580	0.914669	1.100378
C	-1.629980	1.932486	2.315676
C	-3.424431	3.259946	-0.826327
C	-0.066285	1.605217	-0.320106
C	-3.850509	4.498171	-1.045267
C	1.803867	0.536083	-1.300504
C	2.382481	-0.470850	-0.338611
C	2.021427	0.162151	-2.699280
C	2.366184	-1.831000	-0.628886
C	2.898185	-0.033329	0.874048
C	2.879158	-2.746623	0.272261
C	3.404369	-0.944337	1.788757
C	3.395092	-2.287979	1.480918
C	2.184936	-4.970453	0.623553
C	1.074832	-4.624482	1.379618
C	2.563202	-6.299641	0.490009
C	0.349868	-5.625484	2.012250
C	1.825860	-7.285280	1.121704
C	0.717291	-6.955144	1.889877
H	-1.634590	3.706650	0.311777
H	-1.994444	0.945912	-1.033835
H	-4.320902	1.411431	1.733778
H	-4.057106	0.714732	0.139536
H	-3.353117	-0.050115	1.553465
H	-2.331054	2.344750	3.042744
H	-1.279091	0.974269	2.702308
H	-0.777957	2.603977	2.259313
H	-3.976211	2.468789	-1.318526
H	2.278858	1.508486	-1.139863
H	1.980161	-2.198806	-1.572090
H	2.906777	1.021596	1.111911
H	3.818829	-0.614838	2.731784
H	0.763038	-3.592413	1.475599
H	3.431103	-6.548616	-0.106087
H	-0.514507	-5.354974	2.604187
H	2.124191	-8.319870	1.016079
H	0.146537	-7.727973	2.386018

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	1.716905
Cl2	C15	1.718022
F3	C23	1.329996
O4	C14	1.344781
O4	C16	1.426085
O5	C14	1.201236
O6	C21	1.356212
O6	C24	1.367943
N7	C18	1.148219
C8	C9	1.499470
C8	C12	1.509602
C8	C11	1.510788
C8	C10	1.515985
C9	H30	1.084093
C9	C13	1.468925
C9	C10	1.517950
C10	C14	1.475845
C10	H31	1.084043
C11	H34	1.090720
C11	H33	1.089253
C11	H32	1.090935
C12	H37	1.086287
C12	H35	1.090914
C12	H36	1.091232
C13	C15	1.327659
C13	H38	1.082890
C16	C18	1.464149
C16	H39	1.094070
C16	C17	1.507961
C17	C19	1.390875
C17	C20	1.388495
C19	H40	1.083480
C19	C21	1.383320
C20	H41	1.081443
C20	C22	1.386669
C21	C23	1.391903
C22	C23	1.378486
C22	H42	1.081502
C24	C26	1.388402
C24	C25	1.386961
C25	H43	1.082402
C25	C27	1.388453
C26	H44	1.081929
C26	C28	1.383545
C27	H45	1.081993
C27	C29	1.384908
C28	H46	1.081912
C28	C29	1.388526
C29	H47	1.081287

Total SCF energy

	Value	Units
Total Energy	-2149.91454803	Eh
Nuclear Repulsion	2843.63653169	Eh
Electronic Energy	-4993.55107973	Eh
One Electron Energy	-8600.16021829	Eh
Two Electron Energy	3606.60913857	Eh
Potential Energy	-4293.43406813	Eh
Kinetic Energy	2143.51952010	Eh
Virial Ratio	2.00298342
Dispersion correction	-0.023103639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24594	-1.99926	-0.75332
y	-26.68829	26.30583	-0.38246
z	17.33970	-15.76831	1.57139
μ [Debye]			4.53483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91454803	Eh
Final Single Point Energy	-2149.93765167
Nuclear Repulsion	2843.63653169	Eh
Dispersion correction	-0.023103639	Eh

Report data

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