Cyfluthrin_CONF47_gas

Title:	Cyfluthrin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454994
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_CONF47_gas
Cl	-5.339044	1.286322	-0.010878
Cl	-5.695479	4.141485	-0.245956
F	4.664395	-2.687707	-1.657008
O	1.200380	2.089548	0.455999
O	-0.178395	0.349165	0.733413
O	3.299195	-3.319238	0.530683
N	3.907169	3.246815	1.957379
C	-1.486104	1.633870	-1.845316
C	-2.329028	1.878368	-0.627310
C	-0.858837	2.223758	-0.595708
C	-1.610632	2.565133	-3.027145
C	-1.205323	0.205643	-2.242439
C	-3.317312	2.966739	-0.569974
C	0.045527	1.429614	0.260429
C	-4.609949	2.811489	-0.312582
C	2.189901	1.418109	1.228289
C	2.873824	0.321836	0.450129
C	3.141519	2.456050	1.630497
C	2.747836	-0.992129	0.872941
C	3.605701	0.619571	-0.692652
C	3.344427	-2.020529	0.158133
C	4.215432	-0.398582	-1.405303
C	4.078847	-1.704796	-0.978773
C	2.135943	-3.888733	0.969700
C	2.277393	-4.989441	1.803323
C	0.875624	-3.449895	0.585779
C	1.149794	-5.655301	2.253382
C	-0.243960	-4.122633	1.054050
C	-0.116543	-5.224312	1.885003
H	-2.592290	0.982850	-0.075238
H	-0.595860	3.273598	-0.666983
H	-0.717389	2.510061	-3.650784
H	-2.466092	2.284671	-3.643333
H	-1.743530	3.607094	-2.738431
H	-0.245765	0.128926	-2.757140
H	-1.189727	-0.476930	-1.396272
H	-1.978106	-0.138795	-2.931131
H	-2.978630	3.980437	-0.745956
H	1.745960	1.001170	2.138253
H	2.167257	-1.224445	1.756731
H	3.714600	1.643591	-1.026026
H	4.796350	-0.187804	-2.292952
H	3.268463	-5.318593	2.086447
H	0.752315	-2.593201	-0.063712
H	1.264684	-6.514025	2.901360
H	-1.225366	-3.775702	0.759418
H	-0.995648	-5.742355	2.242798

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	1.717189
Cl2	C15	1.718052
F3	C23	1.330031
O4	C14	1.344413
O4	C16	1.423522
O5	C14	1.200510
O6	C21	1.351845
O6	C24	1.367558
N7	C18	1.148208
C8	C11	1.509794
C8	C10	1.517548
C8	C9	1.501279
C8	C12	1.508767
C9	C13	1.471239
C9	C10	1.510548
C9	H30	1.084455
C10	C14	1.476993
C10	H31	1.084620
C11	H34	1.089358
C11	H32	1.090799
C11	H33	1.090944
C12	H35	1.091583
C12	H36	1.087266
C12	H37	1.090930
C13	C15	1.327126
C13	H38	1.083171
C16	H39	1.094969
C16	C18	1.464469
C16	C17	1.508343
C17	C20	1.389330
C17	C19	1.386054
C19	H40	1.082648
C19	C21	1.387256
C20	H41	1.082411
C20	C22	1.384297
C21	C23	1.389826
C22	H42	1.081579
C22	C23	1.380861
C24	C26	1.388661
C24	C25	1.387982
C25	H43	1.081998
C25	C27	1.384703
C26	H44	1.082113
C26	C28	1.387560
C27	H45	1.081888
C27	C29	1.387467
C28	C29	1.385790
C28	H46	1.081816
C29	H47	1.081301

Total SCF energy

	Value	Units
Total Energy	-2149.91335807	Eh
Nuclear Repulsion	2915.93570887	Eh
Electronic Energy	-5065.84906694	Eh
One Electron Energy	-8744.75928316	Eh
Two Electron Energy	3678.91021622	Eh
Potential Energy	-4293.44097156	Eh
Kinetic Energy	2143.52761349	Eh
Virial Ratio	2.00297908
Dispersion correction	-0.024562647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71877	-11.47591	-0.75714
y	-11.65055	11.36934	-0.28121
z	-8.00493	7.12148	-0.88344
μ [Debye]			3.04254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91335807	Eh
Final Single Point Energy	-2149.93792072
Nuclear Repulsion	2915.93570887	Eh
Dispersion correction	-0.024562647	Eh

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