Cypermethrin_theta_CONF344_gas

Title:	Cypermethrin_theta_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421586
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF344_gas
Cl	-0.735194	-5.094930	-0.506211
Cl	1.143907	-7.003391	-1.585223
O	-1.022250	-0.923505	-0.735454
O	-0.036468	-1.253461	1.250435
O	0.373469	3.765345	1.618032
N	-4.261510	-0.568741	-1.322762
C	2.389482	-2.062613	-0.562319
C	1.714720	-3.279902	-0.026453
C	0.886427	-2.231313	-0.727337
C	2.951673	-1.052458	0.407628
C	3.187011	-2.175034	-1.839548
C	1.893514	-4.609945	-0.649824
C	-0.070912	-1.436691	0.063407
C	0.898329	-5.454741	-0.885036
C	-1.989701	-0.066787	-0.135379
C	-1.569828	1.375462	-0.282431
C	-3.257277	-0.352803	-0.809299
C	-0.834572	1.961211	0.739994
C	-1.859399	2.094788	-1.434638
C	-0.381614	3.265633	0.603496
C	-1.403149	3.397232	-1.557808
C	-0.661048	3.989864	-0.549528
C	0.267723	5.086250	1.954230
C	-0.966352	5.707833	2.099998
C	1.441308	5.781713	2.201846
C	-1.014633	7.036782	2.489854
C	1.377767	7.108456	2.600649
C	0.153038	7.743410	2.740285
H	1.583830	-3.298132	1.052921
H	0.557340	-2.460156	-1.734191
H	3.991862	-1.298671	0.627140
H	2.412692	-1.022177	1.350819
H	2.934356	-0.049437	-0.022128
H	4.211456	-2.486640	-1.625909
H	3.235022	-1.209423	-2.344545
H	2.760180	-2.893204	-2.540226
H	2.895889	-4.932000	-0.906562
H	-2.112435	-0.314333	0.923195
H	-0.600785	1.408880	1.641301
H	-2.443219	1.650387	-2.230228
H	-1.625445	3.961241	-2.453656
H	-0.306156	5.006125	-0.661148
H	-1.881972	5.160082	1.916392
H	2.393468	5.280608	2.087305
H	-1.975971	7.520108	2.604078
H	2.294558	7.649171	2.795232
H	0.107423	8.780187	3.044527

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	C14	1.715042
Cl2	C14	1.717232
O3	C15	1.424787
O3	C13	1.344092
O4	C13	1.201580
O5	C23	1.367114
O5	C20	1.359833
N6	C17	1.148372
C7	C10	1.509062
C7	C8	1.491392
C7	C9	1.521468
C7	C11	1.509969
C8	H29	1.087434
C8	C12	1.479721
C8	C9	1.508922
C9	H30	1.083708
C9	C13	1.474177
C10	H31	1.091238
C10	H33	1.091348
C10	H32	1.086751
C11	H36	1.090368
C11	H34	1.091892
C11	H35	1.090748
C12	H37	1.083693
C12	C14	1.326423
C15	C16	1.509304
C15	H38	1.094039
C15	C17	1.463804
C16	C18	1.388905
C16	C19	1.388835
C18	C20	1.387559
C18	H39	1.082627
C19	C21	1.385531
C19	H40	1.082267
C20	C22	1.389985
C21	C22	1.385119
C21	H41	1.081696
C22	H42	1.082217
C23	C25	1.386465
C23	C24	1.389444
C24	C26	1.385794
C24	H43	1.082637
C25	H44	1.082051
C25	C27	1.386841
C26	C28	1.387622
C26	H45	1.082045
C27	C28	1.386588
C27	H46	1.082008
C28	H47	1.081458

Total SCF energy

	Value	Units
Total Energy	-2050.66035424	Eh
Nuclear Repulsion	2703.40664481	Eh
Electronic Energy	-4754.06699904	Eh
One Electron Energy	-8182.23194656	Eh
Two Electron Energy	3428.16494752	Eh
Potential Energy	-4095.20060867	Eh
Kinetic Energy	2044.54025443	Eh
Virial Ratio	2.00299339
Dispersion correction	-0.023869016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.70015	-14.95451	1.74564
y	41.16891	-39.87324	1.29566
z	5.32136	-5.34215	-0.02079
μ [Debye]			5.52597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66035424	Eh
Final Single Point Energy	-2050.68422325
Nuclear Repulsion	2703.40664481	Eh
Dispersion correction	-0.023869016	Eh

Report data

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