Cypermethrin_CONF219_gas

Title:	Cypermethrin_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456660
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF219_gas
Cl	-0.822790	-6.103728	1.209982
Cl	-3.600698	-5.604475	1.807447
O	0.529566	0.111704	1.034360
O	1.727050	-1.696247	0.481142
O	1.930219	4.067008	-2.211435
N	0.999741	2.557711	3.204661
C	-0.843248	-2.383567	-1.192281
C	-0.825071	-3.173924	0.082351
C	-0.642690	-1.669779	0.129826
C	0.304686	-2.570964	-2.153537
C	-2.157906	-2.123954	-1.889193
C	-2.038812	-3.766797	0.657152
C	0.669543	-1.132187	0.543332
C	-2.131374	-4.992209	1.159380
C	1.723973	0.772158	1.439501
C	2.429988	1.413975	0.271017
C	1.304487	1.770213	2.426288
C	1.808318	2.457747	-0.408134
C	3.670072	0.946832	-0.127910
C	2.452007	3.046358	-1.485902
C	4.302684	1.543669	-1.211013
C	3.704717	2.588012	-1.888055
C	0.756622	4.649877	-1.806816
C	0.750472	5.542473	-0.745230
C	-0.406968	4.359046	-2.499691
C	-0.440580	6.148643	-0.377346
C	-1.591756	4.977674	-2.127480
C	-1.612623	5.869267	-1.065888
H	0.087412	-3.735170	0.247862
H	-1.489589	-1.084451	0.469838
H	1.239503	-2.820609	-1.658789
H	0.466868	-1.666951	-2.743215
H	0.067258	-3.380165	-2.845927
H	-2.972098	-1.897014	-1.202039
H	-2.454968	-2.993000	-2.478166
H	-2.063307	-1.276388	-2.569212
H	-2.940563	-3.167633	0.682985
H	2.400363	0.070929	1.938054
H	0.836238	2.810341	-0.085873
H	4.136335	0.121192	0.392455
H	5.273028	1.188325	-1.530489
H	4.195717	3.058063	-2.729990
H	1.668109	5.758385	-0.213315
H	-0.378728	3.661820	-3.326848
H	-0.450553	6.842878	0.452082
H	-2.501803	4.758143	-2.669735
H	-2.538607	6.346894	-0.775942

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	1.717681
Cl2	C14	1.718655
O3	C15	1.423709
O3	C13	1.344607
O4	C13	1.200147
O5	C20	1.356609
O5	C23	1.371416
N6	C17	1.148428
C7	C10	1.508934
C7	C8	1.499894
C7	C11	1.510434
C7	C9	1.515811
C8	H29	1.083982
C8	C12	1.468013
C8	C9	1.515905
C9	H30	1.084184
C9	C13	1.477142
C10	H32	1.091450
C10	H31	1.086730
C10	H33	1.091138
C11	H34	1.089308
C11	H35	1.091044
C11	H36	1.090753
C12	C14	1.327567
C12	H37	1.082968
C15	H38	1.094432
C15	C16	1.508556
C15	C17	1.464865
C16	C19	1.383898
C16	C18	1.391826
C18	H39	1.083104
C18	C20	1.386500
C19	C21	1.389073
C19	H40	1.081602
C20	C22	1.393230
C21	C22	1.380798
C21	H41	1.081620
C22	H42	1.082074
C23	C24	1.386986
C23	C25	1.385135
C24	H43	1.082409
C24	C26	1.386141
C25	C27	1.387431
C25	H44	1.082178
C26	C28	1.387741
C26	H45	1.081671
C27	C28	1.386489
C27	H46	1.081859
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.66196766	Eh
Nuclear Repulsion	2713.77072607	Eh
Electronic Energy	-4764.43269373	Eh
One Electron Energy	-8202.91049989	Eh
Two Electron Energy	3438.47780616	Eh
Potential Energy	-4095.20134839	Eh
Kinetic Energy	2044.53938073	Eh
Virial Ratio	2.00299460
Dispersion correction	-0.023386260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19528	-6.48710	-0.29182
y	28.87112	-28.73048	0.14064
z	-22.41080	20.96971	-1.44108
μ [Debye]			3.75435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66196766	Eh
Final Single Point Energy	-2050.68535392
Nuclear Repulsion	2713.77072607	Eh
Dispersion correction	-0.023386260	Eh

Report data

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