Cyfluthrin_CONF209_gas

Title:	Cyfluthrin_CONF209_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454927
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_CONF209_gas
Cl	-1.952608	4.603232	-0.562686
Cl	-4.820474	4.813012	-0.821804
F	4.098699	-3.428806	1.242237
O	0.801576	1.381133	-1.126604
O	0.411131	1.510238	1.071315
O	2.161928	-3.488949	-0.663599
N	3.400316	1.902626	-3.118225
C	-2.379839	0.327889	0.115390
C	-2.483096	1.757858	0.528708
C	-1.422018	1.360276	-0.464347
C	-3.396107	-0.218060	-0.859058
C	-1.899438	-0.690889	1.118326
C	-3.614176	2.611200	0.103505
C	-0.008629	1.426649	-0.048968
C	-3.478660	3.844215	-0.365971
C	2.191916	1.399589	-0.856856
C	2.695549	0.095510	-0.284065
C	2.845416	1.679014	-2.137985
C	2.185266	-1.113310	-0.740260
C	3.677852	0.106125	0.692014
C	2.652229	-2.304306	-0.216039
C	4.169499	-1.083732	1.206671
C	3.652665	-2.276791	0.749972
C	1.325166	-4.198194	0.153803
C	0.695994	-3.647065	1.261676
C	1.099003	-5.521825	-0.199869
C	-0.159581	-4.437842	2.017339
C	0.241459	-6.294821	0.563230
C	-0.392304	-5.759640	1.676790
H	-2.097918	1.980187	1.521163
H	-1.597527	1.613481	-1.503539
H	-2.986405	-1.070164	-1.402770
H	-4.286917	-0.563177	-0.330507
H	-3.711608	0.523297	-1.593492
H	-1.422902	-1.536025	0.617846
H	-1.192874	-0.279448	1.835848
H	-2.749918	-1.082561	1.678968
H	-4.621056	2.223959	0.208266
H	2.440339	2.214831	-0.168089
H	1.417555	-1.148086	-1.503198
H	4.066330	1.045584	1.063109
H	4.940141	-1.088569	1.965331
H	0.858978	-2.615074	1.544720
H	1.599317	-5.935255	-1.065535
H	-0.645895	-4.006343	2.882403
H	0.072006	-7.326954	0.286503
H	-1.058139	-6.368891	2.272396

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	1.715703
Cl2	C15	1.716629
F3	C23	1.329816
O4	C16	1.416386
O4	C14	1.349001
O5	C14	1.199258
O6	C24	1.367971
O6	C21	1.357971
N7	C18	1.148384
C8	C9	1.492081
C8	C10	1.522938
C8	C12	1.508169
C8	C11	1.510103
C9	H30	1.087547
C9	C13	1.479301
C9	C10	1.506690
C10	H31	1.083899
C10	C14	1.474657
C11	H32	1.090669
C11	H33	1.091794
C11	H34	1.090204
C12	H35	1.091706
C12	H36	1.087821
C12	H37	1.091349
C13	C15	1.326310
C13	H38	1.083853
C16	H39	1.095780
C16	C17	1.510747
C16	C18	1.465071
C17	C19	1.389154
C17	C20	1.384833
C19	C21	1.382510
C19	H40	1.082896
C20	H41	1.082224
C20	C22	1.386488
C21	C23	1.390973
C22	H42	1.081424
C22	C23	1.378072
C24	C25	1.388158
C24	C26	1.388608
C25	H43	1.082443
C25	C27	1.388655
C26	H44	1.081950
C26	C28	1.383916
C27	C29	1.384660
C27	H45	1.082141
C28	H46	1.081938
C28	C29	1.388557
C29	H47	1.081328

Total SCF energy

	Value	Units
Total Energy	-2149.91133590	Eh
Nuclear Repulsion	2981.86872942	Eh
Electronic Energy	-5131.78006532	Eh
One Electron Energy	-8876.73219059	Eh
Two Electron Energy	3744.95212527	Eh
Potential Energy	-4293.45238852	Eh
Kinetic Energy	2143.54105262	Eh
Virial Ratio	2.00297185
Dispersion correction	-0.026549046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75719	4.56024	-1.19696
y	-31.02222	30.30035	-0.72188
z	9.21392	-8.01310	1.20082
μ [Debye]			4.68394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9113359	Eh
Final Single Point Energy	-2149.93788494
Nuclear Repulsion	2981.86872942	Eh
Dispersion correction	-0.026549046	Eh

Report data

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