Cyfluthrin_beta_CONF265_gas

Title:	Cyfluthrin_beta_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455393
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_beta_CONF265_gas
Cl	-3.025764	3.085736	2.411281
Cl	-5.512925	4.162014	1.419553
F	4.095700	-2.048902	-2.837478
O	-0.065874	0.696223	0.830296
O	0.802428	2.705122	0.355762
O	2.018627	-3.377532	-1.852341
N	0.692758	-1.381668	3.303587
C	-1.572335	2.830232	-1.673401
C	-1.928342	3.597722	-0.444109
C	-1.436107	2.178084	-0.305283
C	-0.354447	3.242180	-2.463779
C	-2.684147	2.278266	-2.533330
C	-3.332665	3.926384	-0.113634
C	-0.118503	1.935277	0.308687
C	-3.880935	3.748802	1.080899
C	1.192232	0.270550	1.342821
C	2.010662	-0.376147	0.255052
C	0.894455	-0.656630	2.436111
C	1.641207	-1.620929	-0.242209
C	3.081752	0.305566	-0.303462
C	2.347924	-2.193610	-1.286419
C	3.790784	-0.257805	-1.353844
C	3.422353	-1.496829	-1.832333
C	1.706866	-4.453793	-1.066534
C	0.765361	-5.338864	-1.569937
C	2.328186	-4.696596	0.150795
C	0.447282	-6.478176	-0.848310
C	1.991630	-5.836072	0.865722
C	1.053544	-6.730411	0.373333
H	-1.203531	4.351677	-0.146008
H	-2.181527	1.424536	-0.080490
H	-0.645278	3.967514	-3.225622
H	0.417754	3.698200	-1.850119
H	0.085088	2.385048	-2.976514
H	-2.333788	1.413384	-3.098097
H	-3.549641	1.963650	-1.949861
H	-3.021363	3.026791	-3.252988
H	-3.951996	4.366815	-0.886411
H	1.741050	1.117005	1.766295
H	0.802345	-2.157435	0.186142
H	3.358635	1.282687	0.068532
H	4.630669	0.257891	-1.799270
H	0.295380	-5.133755	-2.522689
H	3.070182	-4.013179	0.542779
H	-0.285682	-7.168674	-1.243746
H	2.474086	-6.023473	1.815610
H	0.797769	-7.617045	0.936900

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	1.714902
Cl2	C15	1.717213
F3	C23	1.329849
O4	C14	1.345400
O4	C16	1.423626
O5	C14	1.201246
O6	C21	1.352914
O6	C24	1.368585
N7	C18	1.148423
C8	C9	1.492294
C8	C11	1.509188
C8	C12	1.510056
C8	C10	1.521710
C9	C13	1.479647
C9	H30	1.087503
C9	C10	1.508953
C10	C14	1.473769
C10	H31	1.083521
C11	H32	1.091374
C11	H33	1.086659
C11	H34	1.091221
C12	H35	1.090749
C12	H36	1.090183
C12	H37	1.091747
C13	C15	1.326290
C13	H38	1.083852
C16	H39	1.094083
C16	C17	1.507079
C16	C18	1.464110
C17	C20	1.387049
C17	C19	1.390413
C19	H40	1.083980
C19	C21	1.384842
C20	H41	1.081577
C20	C22	1.386873
C21	C23	1.392093
C22	C23	1.378359
C22	H42	1.081551
C24	C25	1.386794
C24	C26	1.388122
C25	H43	1.081983
C25	C27	1.385623
C26	C28	1.386649
C26	H44	1.082252
C27	H45	1.081847
C27	C29	1.386935
C28	H46	1.081744
C28	C29	1.386468
C29	H47	1.081272

Total SCF energy

	Value	Units
Total Energy	-2149.91261099	Eh
Nuclear Repulsion	2916.41867268	Eh
Electronic Energy	-5066.33128367	Eh
One Electron Energy	-8746.21461396	Eh
Two Electron Energy	3679.88333029	Eh
Potential Energy	-4293.45163103	Eh
Kinetic Energy	2143.53902004	Eh
Virial Ratio	2.00297340
Dispersion correction	-0.024491228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.22597	-9.35923	-0.13327
y	-10.70656	11.24231	0.53575
z	-18.78367	17.50975	-1.27392
μ [Debye]			3.52904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91261099	Eh
Final Single Point Energy	-2149.93710222
Nuclear Repulsion	2916.41867268	Eh
Dispersion correction	-0.024491228	Eh

Report data

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