Cyfluthrin_CONF87_gas

Title:	Cyfluthrin_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455014
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_CONF87_gas
Cl	-1.132416	-0.003463	2.434406
Cl	-3.917633	-0.739403	2.622458
F	3.610532	-3.081580	1.041539
O	0.778806	2.127332	-0.839758
O	1.135970	3.023331	1.176198
O	1.760979	-2.966344	-0.866607
N	2.637061	2.066731	-3.569712
C	-2.136671	2.968979	-0.548331
C	-1.958739	1.547490	-0.129040
C	-1.097745	2.618524	0.504088
C	-3.331481	3.728503	-0.017824
C	-1.754570	3.382770	-1.948704
C	-2.973885	0.832175	0.674049
C	0.370756	2.629659	0.342199
C	-2.708145	0.131491	1.767851
C	2.175554	1.923560	-1.001602
C	2.585489	0.582565	-0.448988
C	2.422902	2.005692	-2.443229
C	1.967361	-0.564823	-0.933378
C	3.543138	0.490272	0.546155
C	2.304423	-1.807440	-0.426918
C	3.902671	-0.753945	1.045928
C	3.282626	-1.884861	0.562164
C	0.432386	-2.972961	-1.207101
C	-0.536387	-2.535890	-0.313548
C	0.081179	-3.467967	-2.451720
C	-1.871658	-2.597819	-0.679192
C	-1.259807	-3.530126	-2.803207
C	-2.237906	-3.092179	-1.923742
H	-1.448740	0.911063	-0.848182
H	-1.368494	2.911184	1.511756
H	-4.206529	3.557218	-0.647677
H	-3.594301	3.441387	1.000651
H	-3.132269	4.800790	-0.017393
H	-1.409667	4.417663	-1.967820
H	-0.979907	2.762326	-2.389551
H	-2.631281	3.318386	-2.595275
H	-4.000404	0.840744	0.325655
H	2.744569	2.720255	-0.512787
H	1.219667	-0.496728	-1.714817
H	4.008027	1.382722	0.942917
H	4.648285	-0.847586	1.823660
H	-0.254493	-2.160993	0.661585
H	0.851915	-3.805174	-3.131927
H	-2.629007	-2.270678	0.020910
H	-1.537013	-3.919080	-3.773859
H	-3.281663	-3.143508	-2.202287

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	1.716226
Cl2	C15	1.718043
F3	C23	1.330210
O4	C16	1.420782
O4	C14	1.347538
O5	C14	1.198367
O6	C21	1.353409
O6	C24	1.371546
N7	C18	1.148283
C8	C9	1.492681
C8	C12	1.509393
C8	C10	1.519793
C8	C11	1.511914
C9	H30	1.087338
C9	C10	1.513035
C9	C13	1.478901
C10	H31	1.083674
C10	C14	1.477439
C11	H34	1.090635
C11	H33	1.090322
C11	H32	1.091679
C12	H36	1.086002
C12	H35	1.091021
C12	H37	1.091248
C13	C15	1.325888
C13	H38	1.084063
C16	H39	1.094277
C16	C18	1.464997
C16	C17	1.507215
C17	C19	1.390401
C17	C20	1.384167
C19	H40	1.083665
C19	C21	1.383550
C20	H41	1.081669
C20	C22	1.388205
C21	C23	1.393255
C22	H42	1.081469
C22	C23	1.377481
C24	C25	1.388520
C24	C26	1.384722
C25	H43	1.082080
C25	C27	1.385814
C26	H44	1.081861
C26	C28	1.387678
C27	H45	1.082008
C27	C29	1.388321
C28	H46	1.081801
C28	C29	1.386338
C29	H47	1.081504

Total SCF energy

	Value	Units
Total Energy	-2149.90886863	Eh
Nuclear Repulsion	3146.58512955	Eh
Electronic Energy	-5296.49399817	Eh
One Electron Energy	-9206.09942843	Eh
Two Electron Energy	3909.60543025	Eh
Potential Energy	-4293.45104981	Eh
Kinetic Energy	2143.54218118	Eh
Virial Ratio	2.00297017
Dispersion correction	-0.029878939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.91428	10.53105	-1.38324
y	17.75737	-17.34280	0.41457
z	-19.99312	20.18690	0.19378
μ [Debye]			3.70332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90886863	Eh
Final Single Point Energy	-2149.93874757
Nuclear Repulsion	3146.58512955	Eh
Dispersion correction	-0.029878939	Eh

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