Cyfluthrin_CONF299_gas

Title:	Cyfluthrin_CONF299_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454954
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_CONF299_gas
Cl	-3.539296	3.602646	1.128337
Cl	-4.941087	5.455838	-0.582688
F	4.314759	-2.224708	-1.772651
O	0.203248	1.604317	0.886616
O	-1.219421	0.115736	0.014398
O	2.205768	-3.529034	-0.754540
N	2.071693	1.692490	3.609136
C	-1.263099	2.244357	-2.304886
C	-2.525087	2.300800	-1.507991
C	-1.204484	2.370916	-0.788357
C	-0.827517	3.473430	-3.066758
C	-0.883092	0.952185	-2.985550
C	-3.412363	3.484196	-1.547136
C	-0.783396	1.233433	0.049105
C	-3.896083	4.097157	-0.475066
C	0.829786	0.554008	1.612321
C	1.791269	-0.208652	0.734130
C	1.523154	1.204223	2.726202
C	1.555963	-1.542453	0.440175
C	2.878972	0.446389	0.167299
C	2.414610	-2.237216	-0.400995
C	3.729022	-0.232795	-0.686036
C	3.494755	-1.566975	-0.958830
C	2.042751	-4.476737	0.218374
C	1.253143	-5.570657	-0.106306
C	2.659619	-4.393591	1.459541
C	1.083570	-6.588130	0.818454
C	2.473467	-5.417173	2.377291
C	1.687407	-6.515684	2.065587
H	-3.043773	1.351123	-1.398637
H	-0.892245	3.341615	-0.421412
H	-1.093763	4.399832	-2.557248
H	0.254250	3.471278	-3.206843
H	-1.286892	3.494301	-4.056925
H	-1.286917	0.941427	-3.999282
H	0.201478	0.857774	-3.062329
H	-1.259325	0.071612	-2.471164
H	-3.715456	3.864101	-2.515988
H	0.084194	-0.128417	2.032537
H	0.693452	-2.051222	0.852422
H	3.069993	1.488026	0.391011
H	4.582034	0.259360	-1.133141
H	0.782753	-5.619424	-1.079371
H	3.287512	-3.549303	1.713042
H	0.467970	-7.440171	0.562179
H	2.956778	-5.352823	3.343135
H	1.549035	-7.309684	2.786557

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	1.715441
Cl2	C15	1.717449
F3	C23	1.329407
O4	C14	1.346271
O4	C16	1.422092
O5	C14	1.200237
O6	C21	1.355508
O6	C24	1.367946
N7	C18	1.148422
C8	C9	1.493600
C8	C12	1.509111
C8	C11	1.510232
C8	C10	1.522929
C9	C13	1.479600
C9	C10	1.505583
C9	H30	1.087603
C10	H31	1.083697
C10	C14	1.473949
C11	H32	1.090279
C11	H33	1.090802
C11	H34	1.091738
C12	H37	1.086993
C12	H36	1.091376
C12	H35	1.091258
C13	C15	1.326288
C13	H38	1.083913
C16	C18	1.464332
C16	C17	1.509079
C16	H39	1.094620
C17	C19	1.385931
C17	C20	1.390494
C19	H40	1.082921
C19	C21	1.388358
C20	H41	1.082379
C20	C22	1.382771
C21	C23	1.388206
C22	H42	1.081549
C22	C23	1.381786
C24	C26	1.388501
C24	C25	1.387645
C25	H43	1.081897
C25	C27	1.385347
C26	C28	1.387313
C26	H44	1.082282
C27	C29	1.387519
C27	H45	1.081949
C28	H46	1.081936
C28	C29	1.386281
C29	H47	1.081379

Total SCF energy

	Value	Units
Total Energy	-2149.91187156	Eh
Nuclear Repulsion	2917.62484284	Eh
Electronic Energy	-5067.53671440	Eh
One Electron Energy	-8748.46240878	Eh
Two Electron Energy	3680.92569438	Eh
Potential Energy	-4293.44801956	Eh
Kinetic Energy	2143.53614799	Eh
Virial Ratio	2.00297440
Dispersion correction	-0.024820163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.11510	-12.42296	-0.30787
y	-19.64803	19.38991	-0.25812
z	-12.35775	11.06619	-1.29157
μ [Debye]			3.43806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91187156	Eh
Final Single Point Energy	-2149.93669172
Nuclear Repulsion	2917.62484284	Eh
Dispersion correction	-0.024820163	Eh

Report data

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