Cyfluthrin_CONF300_gas

Title:	Cyfluthrin_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454957
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_CONF300_gas
Cl	-3.767826	3.449615	1.043856
Cl	-5.006679	5.434578	-0.646660
F	4.255863	-2.210110	-1.845184
O	0.140026	1.558208	0.912400
O	-1.273406	0.108486	-0.038481
O	2.217317	-3.576647	-0.766217
N	2.021079	1.544607	3.626911
C	-1.190405	2.333149	-2.280765
C	-2.499871	2.349387	-1.562449
C	-1.227629	2.393049	-0.759329
C	-0.712615	3.594501	-2.959739
C	-0.763178	1.071204	-2.989928
C	-3.386240	3.533583	-1.605513
C	-0.834680	1.222035	0.045483
C	-3.974250	4.066597	-0.543162
C	0.760677	0.481013	1.600388
C	1.720259	-0.256597	0.698304
C	1.459727	1.089598	2.734356
C	1.522607	-1.599519	0.420404
C	2.774112	0.428608	0.104175
C	2.386920	-2.274385	-0.431339
C	3.626964	-0.230021	-0.762495
C	3.431688	-1.573577	-1.018794
C	2.067536	-4.511812	0.221274
C	2.692867	-4.404476	1.456446
C	1.285430	-5.617231	-0.081114
C	2.521534	-5.414703	2.391531
C	1.131051	-6.621698	0.860685
C	1.742458	-6.524415	2.102287
H	-3.019016	1.394548	-1.526233
H	-0.945464	3.348588	-0.332469
H	-1.008645	4.497306	-2.424927
H	0.375648	3.596799	-3.035053
H	-1.111913	3.661805	-3.973685
H	0.324391	0.979726	-3.001664
H	-1.169184	0.169574	-2.538057
H	-1.102311	1.103040	-4.026707
H	-3.594059	3.985140	-2.568620
H	0.012572	-0.212144	1.998288
H	0.686239	-2.132423	0.855637
H	2.936221	1.477526	0.316052
H	4.453817	0.285556	-1.231847
H	3.315382	-3.550987	1.692051
H	0.808874	-5.685186	-1.050028
H	3.010742	-5.331056	3.352909
H	0.521200	-7.482979	0.622159
H	1.615357	-7.307978	2.836656

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	1.715198
Cl2	C15	1.716972
F3	C23	1.329421
O4	C14	1.347074
O4	C16	1.420874
O5	C14	1.199801
O6	C21	1.355284
O6	C24	1.368249
N7	C18	1.148392
C8	C9	1.493634
C8	C12	1.509285
C8	C11	1.510066
C8	C10	1.523070
C9	C13	1.479806
C9	C10	1.505160
C9	H30	1.087447
C10	H31	1.083919
C10	C14	1.474247
C11	H32	1.090282
C11	H33	1.090868
C11	H34	1.091813
C12	H37	1.091300
C12	H35	1.091473
C12	H36	1.087182
C13	C15	1.326065
C13	H38	1.083821
C16	C18	1.464558
C16	C17	1.509510
C16	H39	1.094738
C17	C19	1.385545
C17	C20	1.390360
C19	H40	1.083017
C19	C21	1.388505
C20	H41	1.082312
C20	C22	1.382847
C21	C23	1.388444
C22	H42	1.081571
C22	C23	1.381653
C24	C25	1.388600
C24	C26	1.387472
C25	C27	1.387191
C25	H43	1.082348
C26	H44	1.081905
C26	C28	1.385558
C27	H45	1.081928
C27	C29	1.386392
C28	C29	1.387393
C28	H46	1.081951
C29	H47	1.081399

Total SCF energy

	Value	Units
Total Energy	-2149.91165773	Eh
Nuclear Repulsion	2916.14019423	Eh
Electronic Energy	-5066.05185196	Eh
One Electron Energy	-8745.47580449	Eh
Two Electron Energy	3679.42395253	Eh
Potential Energy	-4293.44672996	Eh
Kinetic Energy	2143.53507222	Eh
Virial Ratio	2.00297480
Dispersion correction	-0.024935942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.71112	-13.96551	-0.25439
y	-18.46559	18.27184	-0.19375
z	-11.63426	10.36364	-1.27062
μ [Debye]			3.33037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91165773	Eh
Final Single Point Energy	-2149.93659368
Nuclear Repulsion	2916.14019423	Eh
Dispersion correction	-0.024935942	Eh

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