Cyfluthrin_CONF313_gas

Title:	Cyfluthrin_CONF313_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454963
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_CONF313_gas
Cl	-4.250273	3.068065	0.524315
Cl	-5.044033	5.578423	-0.661176
F	4.620930	-1.885659	-0.975799
O	-0.401502	1.235599	1.072922
O	-1.274315	0.258137	-0.739579
O	2.436860	-3.467790	-0.964048
N	0.389003	0.206460	4.121390
C	-0.666680	3.108975	-1.953621
C	-2.130646	2.930472	-1.724509
C	-1.175127	2.647544	-0.594448
C	-0.096021	4.506839	-1.981040
C	0.048780	2.150637	-2.873703
C	-3.048548	4.087975	-1.639501
C	-0.983180	1.257362	-0.143104
C	-3.987976	4.225678	-0.713588
C	-0.021594	-0.044346	1.553195
C	1.228692	-0.544343	0.870795
C	0.201378	0.117455	2.991943
C	1.245311	-1.795702	0.278648
C	2.360945	0.261236	0.824008
C	2.395076	-2.262915	-0.342657
C	3.504285	-0.186996	0.188991
C	3.516806	-1.446853	-0.379695
C	2.270316	-4.608514	-0.228383
C	2.482830	-4.668332	1.142180
C	1.898668	-5.744789	-0.934958
C	2.314447	-5.878402	1.801027
C	1.740820	-6.944890	-0.263088
C	1.943756	-7.019334	1.107941
H	-2.563198	2.040016	-2.174813
H	-1.111884	3.389078	0.193739
H	-0.608844	5.183621	-1.296994
H	0.958630	4.493009	-1.703008
H	-0.165230	4.931676	-2.984480
H	-0.405300	1.163218	-2.897768
H	0.037498	2.544973	-3.891263
H	1.092786	2.032702	-2.578162
H	-2.973438	4.862980	-2.393232
H	-0.832618	-0.767769	1.419414
H	0.360588	-2.420705	0.285338
H	2.357131	1.240357	1.284799
H	4.394903	0.424936	0.144071
H	2.783699	-3.791294	1.700085
H	1.739854	-5.680249	-2.003219
H	2.482590	-5.922972	2.868863
H	1.451908	-7.828142	-0.817319
H	1.815995	-7.958023	1.629479

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	1.715014
Cl2	C15	1.716951
F3	C23	1.329278
O4	C14	1.348163
O4	C16	1.418891
O5	C14	1.199580
O6	C21	1.356317
O6	C24	1.367549
N7	C18	1.148380
C8	C10	1.522757
C8	C11	1.510108
C8	C9	1.492499
C8	C12	1.508922
C9	C10	1.506686
C9	C13	1.479724
C9	H30	1.087560
C10	H31	1.084025
C10	C14	1.474165
C11	H34	1.091865
C11	H32	1.090385
C11	H33	1.090771
C12	H35	1.087090
C12	H36	1.091355
C12	H37	1.091422
C13	C15	1.326198
C13	H38	1.083690
C16	C18	1.464886
C16	H39	1.094988
C16	C17	1.509597
C17	C19	1.384490
C17	C20	1.390375
C19	C21	1.387900
C19	H40	1.083240
C20	H41	1.082137
C20	C22	1.382528
C21	C23	1.387662
C22	H42	1.081517
C22	C23	1.382317
C24	C26	1.388701
C24	C25	1.388230
C25	H43	1.082116
C25	C27	1.388057
C26	C28	1.384402
C26	H44	1.081928
C27	C29	1.385462
C27	H45	1.081911
C28	C29	1.387964
C28	H46	1.082024
C29	H47	1.081417

Total SCF energy

	Value	Units
Total Energy	-2149.91155425	Eh
Nuclear Repulsion	2902.07669803	Eh
Electronic Energy	-5051.98825228	Eh
One Electron Energy	-8717.31781826	Eh
Two Electron Energy	3665.32956597	Eh
Potential Energy	-4293.44890250	Eh
Kinetic Energy	2143.53734825	Eh
Virial Ratio	2.00297369
Dispersion correction	-0.024727110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.35122	-19.11224	0.23898
y	-13.34213	13.76441	0.42228
z	-10.52097	9.27768	-1.24329
μ [Debye]			3.39232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91155425	Eh
Final Single Point Energy	-2149.93628136
Nuclear Repulsion	2902.07669803	Eh
Dispersion correction	-0.024727110	Eh

Report data

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