Cyfluthrin_CONF142_gas

Title:	Cyfluthrin_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454897
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_CONF142_gas
Cl	-4.847246	2.988076	-2.667013
Cl	-5.192321	5.513794	-1.318954
F	4.750857	-1.920525	-0.579922
O	-0.304552	1.114374	1.507758
O	-1.155321	0.197987	-0.346561
O	2.519734	-3.437023	-0.775961
N	0.442435	-0.004296	4.532850
C	-0.596777	3.102067	-1.450475
C	-2.064779	2.904818	-1.210809
C	-1.079732	2.582279	-0.108405
C	-0.018558	4.497334	-1.448941
C	0.085306	2.180689	-2.432213
C	-2.986359	4.034704	-1.029089
C	-0.877337	1.175866	0.289610
C	-4.180368	4.153210	-1.596910
C	0.070641	-0.181370	1.952666
C	1.332452	-0.655756	1.275027
C	0.268176	-0.063488	3.399256
C	1.337472	-1.846754	0.568338
C	2.487077	0.116692	1.339072
C	2.495267	-2.286438	-0.056718
C	3.640303	-0.303118	0.701847
C	3.639111	-1.504787	0.017808
C	2.442605	-4.632424	-0.115409
C	2.671093	-4.767979	1.246974
C	2.134453	-5.741683	-0.892411
C	2.583062	-6.026610	1.826350
C	2.054620	-6.989722	-0.299027
C	2.274712	-7.140584	1.063353
H	-2.486962	2.034913	-1.701001
H	-1.008883	3.290513	0.709672
H	-0.439943	5.137501	-0.674859
H	1.059128	4.458694	-1.285279
H	-0.191910	4.983277	-2.410275
H	0.026811	2.610681	-3.433187
H	1.141601	2.062729	-2.183973
H	-0.361918	1.190947	-2.471229
H	-2.681833	4.843284	-0.376129
H	-0.736932	-0.900503	1.781050
H	0.438482	-2.445382	0.486977
H	2.493504	1.048985	1.889032
H	4.546948	0.285059	0.743836
H	2.920736	-3.913200	1.861397
H	1.962019	-5.618479	-1.953430
H	2.763026	-6.128946	2.888338
H	1.813771	-7.851016	-0.907883
H	2.208155	-8.116776	1.523541

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	1.716795
Cl2	C15	1.718283
F3	C23	1.328946
O4	C14	1.347497
O4	C16	1.420446
O5	C14	1.199265
O6	C21	1.357113
O6	C24	1.367941
N7	C18	1.148436
C8	C11	1.510334
C8	C9	1.500459
C8	C10	1.518083
C8	C12	1.509299
C9	C13	1.469345
C9	C10	1.513157
C9	H30	1.084095
C10	C14	1.475594
C10	H31	1.084373
C11	H34	1.091034
C11	H32	1.089303
C11	H33	1.090727
C12	H35	1.090992
C12	H37	1.086794
C12	H36	1.091465
C13	H38	1.083003
C13	C15	1.327449
C16	C18	1.464766
C16	H39	1.094887
C16	C17	1.508776
C17	C19	1.384887
C17	C20	1.390660
C19	C21	1.387266
C19	H40	1.083124
C20	H41	1.082436
C20	C22	1.382833
C21	C23	1.387412
C22	H42	1.081536
C22	C23	1.382722
C24	C26	1.388937
C24	C25	1.388045
C25	H43	1.081889
C25	C27	1.388372
C26	C28	1.384225
C26	H44	1.081977
C27	C29	1.384985
C27	H45	1.081979
C28	C29	1.388265
C28	H46	1.081916
C29	H47	1.081274

Total SCF energy

	Value	Units
Total Energy	-2149.91336458	Eh
Nuclear Repulsion	2854.79170517	Eh
Electronic Energy	-5004.70506975	Eh
One Electron Energy	-8622.55071451	Eh
Two Electron Energy	3617.84564475	Eh
Potential Energy	-4293.44518532	Eh
Kinetic Energy	2143.53182073	Eh
Virial Ratio	2.00297712
Dispersion correction	-0.023646907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.22198	-21.72058	0.50140
y	-13.08432	13.49151	0.40719
z	2.33250	-2.99404	-0.66154
μ [Debye]			2.35009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91336458	Eh
Final Single Point Energy	-2149.93701149
Nuclear Repulsion	2854.79170517	Eh
Dispersion correction	-0.023646907	Eh

Report data

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