Cyfluthrin_CONF253_gas

Title:	Cyfluthrin_CONF253_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454940
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_CONF253_gas
Cl	-1.732704	4.881332	-1.793495
Cl	-4.505619	5.592996	-1.411299
F	2.916823	-2.733095	2.957762
O	0.312466	0.890849	-1.416563
O	0.731699	2.262618	0.298812
O	0.693933	-3.271212	1.476201
N	2.105452	-0.767019	-3.654293
C	-2.320310	1.429905	0.800796
C	-2.146835	2.887517	0.520477
C	-1.525494	1.887838	-0.414035
C	-3.649689	0.783079	0.496257
C	-1.613832	0.824594	1.988904
C	-3.275477	3.727495	0.062620
C	-0.057903	1.742604	-0.438392
C	-3.182712	4.616921	-0.916558
C	1.682493	0.525310	-1.423334
C	2.032751	-0.354492	-0.247820
C	1.897951	-0.190917	-2.682823
C	1.230857	-1.450311	0.049960
C	3.134039	-0.070267	0.540423
C	1.520100	-2.248292	1.140089
C	3.447093	-0.878235	1.623292
C	2.638286	-1.955324	1.915821
C	1.094316	-4.556768	1.228731
C	0.371701	-5.555705	1.867184
C	2.132715	-4.877016	0.366605
C	0.694438	-6.881900	1.639562
C	2.445854	-6.212489	0.153060
C	1.734293	-7.219343	0.783797
H	-1.433614	3.401324	1.160822
H	-2.012160	1.723059	-1.368845
H	-4.134371	1.212932	-0.380706
H	-3.522671	-0.284643	0.313060
H	-4.332585	0.892624	1.341137
H	-0.679086	1.326385	2.230071
H	-2.255654	0.885455	2.869436
H	-1.393065	-0.230278	1.815643
H	-4.228140	3.639613	0.571623
H	2.324140	1.413168	-1.423671
H	0.364711	-1.691697	-0.554333
H	3.748719	0.793735	0.325455
H	4.301387	-0.664400	2.251011
H	-0.434580	-5.286363	2.536444
H	2.692322	-4.107328	-0.148759
H	0.129699	-7.657631	2.139538
H	3.255592	-6.460198	-0.520294
H	1.984549	-8.256695	0.609923

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	1.715067
Cl2	C15	1.716850
F3	C23	1.329719
O4	C14	1.348880
O4	C16	1.417970
O5	C14	1.198898
O6	C24	1.369015
O6	C21	1.357162
N7	C18	1.148348
C8	C10	1.522251
C8	C9	1.494425
C8	C11	1.509429
C8	C12	1.509011
C9	C10	1.502909
C9	H30	1.087531
C9	C13	1.479537
C10	H31	1.084278
C10	C14	1.474961
C11	H34	1.091865
C11	H33	1.090745
C11	H32	1.090300
C12	H35	1.087982
C12	H37	1.091564
C12	H36	1.091319
C13	H38	1.083685
C13	C15	1.326074
C16	C17	1.509492
C16	C18	1.464826
C16	H39	1.095446
C17	C19	1.390153
C17	C20	1.383816
C19	C21	1.381599
C19	H40	1.083349
C20	C22	1.386874
C20	H41	1.081916
C21	C23	1.392096
C22	C23	1.378355
C22	H42	1.081469
C24	C25	1.388405
C24	C26	1.387117
C25	C27	1.383750
C25	H43	1.081916
C26	C28	1.388217
C26	H44	1.082211
C27	C29	1.388344
C27	H45	1.081973
C28	C29	1.384884
C28	H46	1.081869
C29	H47	1.081184

Total SCF energy

	Value	Units
Total Energy	-2149.91111496	Eh
Nuclear Repulsion	2937.60928470	Eh
Electronic Energy	-5087.52039966	Eh
One Electron Energy	-8788.44616067	Eh
Two Electron Energy	3700.92576101	Eh
Potential Energy	-4293.46279874	Eh
Kinetic Energy	2143.55168379	Eh
Virial Ratio	2.00296677
Dispersion correction	-0.025715360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.87936	-1.33784	-0.45848
y	-29.64758	29.59009	-0.05749
z	13.85647	-12.68117	1.17530
μ [Debye]			3.20995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91111496	Eh
Final Single Point Energy	-2149.93683032
Nuclear Repulsion	2937.6092847	Eh
Dispersion correction	-0.025715360	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License