Cypermethrin_CONF145_gas

Title:	Cypermethrin_CONF145_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456620
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_CONF145_gas
Cl	-3.424082	-4.673856	-1.288671
Cl	-2.576661	-6.957637	0.255798
O	1.909504	-1.333524	0.365684
O	0.136949	-0.918927	-0.935700
O	1.126450	4.094482	-1.409383
N	5.172473	-0.916131	0.083024
C	-1.341706	-2.102846	1.598371
C	-1.356153	-3.075031	0.453726
C	-0.047457	-2.457045	0.891284
C	-1.985807	-0.754123	1.388354
C	-1.481836	-2.610452	3.013538
C	-1.565335	-4.516131	0.651527
C	0.626513	-1.495329	-0.004863
C	-2.409508	-5.272700	-0.039226
C	2.656956	-0.364968	-0.359816
C	2.330268	1.040167	0.084185
C	4.063120	-0.685183	-0.103196
C	1.848621	1.952498	-0.836468
C	2.494070	1.402432	1.417103
C	1.546095	3.249052	-0.434303
C	2.177428	2.690245	1.808316
C	1.706495	3.622212	0.893346
C	0.450624	5.237405	-1.075329
C	1.023587	6.458920	-1.389084
C	-0.803889	5.170968	-0.484314
C	0.327663	7.627356	-1.113650
C	-1.485764	6.344927	-0.207224
C	-0.923965	7.575316	-0.519712
H	-1.753348	-2.672289	-0.471227
H	0.628983	-3.084402	1.461420
H	-1.503812	0.004805	2.007470
H	-3.035579	-0.803392	1.681391
H	-1.945499	-0.418876	0.355062
H	-0.955874	-3.548212	3.188342
H	-2.532758	-2.771043	3.258552
H	-1.082975	-1.878957	3.717727
H	-0.984044	-5.019030	1.414646
H	2.478784	-0.465876	-1.435294
H	1.696986	1.669491	-1.870415
H	2.873141	0.690718	2.139116
H	2.307683	2.985798	2.840703
H	1.477614	4.628428	1.218042
H	2.000748	6.489048	-1.852886
H	-1.244359	4.209444	-0.252966
H	0.770952	8.582297	-1.362751
H	-2.465648	6.296405	0.248739
H	-1.462616	8.488429	-0.305808

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	1.717291
Cl2	C14	1.718718
O3	C13	1.345196
O3	C15	1.422370
O4	C13	1.199321
O5	C23	1.369162
O5	C20	1.357068
N6	C17	1.148337
C7	C10	1.509313
C7	C11	1.509966
C7	C9	1.516743
C7	C8	1.501854
C8	C12	1.469575
C8	H29	1.084206
C8	C9	1.511969
C9	H30	1.084529
C9	C13	1.477231
C10	H33	1.087064
C10	H32	1.091018
C10	H31	1.091602
C11	H35	1.090990
C11	H34	1.089305
C11	H36	1.090897
C12	H37	1.083124
C12	C14	1.327465
C15	H38	1.094797
C15	C17	1.464817
C15	C16	1.509393
C16	C18	1.382727
C16	C19	1.390948
C18	C20	1.390795
C18	H39	1.082651
C19	H40	1.082374
C19	C21	1.382668
C20	C22	1.388391
C21	C22	1.388348
C21	H41	1.081730
C22	H42	1.081797
C23	C24	1.385218
C23	C25	1.388350
C24	H43	1.082065
C24	C26	1.387594
C25	H44	1.082619
C25	C27	1.385609
C26	H45	1.081882
C26	C28	1.386378
C27	H46	1.081864
C27	C28	1.388209
C28	H47	1.081515

Total SCF energy

	Value	Units
Total Energy	-2050.66124099	Eh
Nuclear Repulsion	2669.57878761	Eh
Electronic Energy	-4720.24002860	Eh
One Electron Energy	-8114.35888930	Eh
Two Electron Energy	3394.11886070	Eh
Potential Energy	-4095.19643120	Eh
Kinetic Energy	2044.53519021	Eh
Virial Ratio	2.00299630
Dispersion correction	-0.023229402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.69103	-4.91213	-1.22110
y	38.42480	-37.17736	1.24744
z	15.74238	-14.67397	1.06841
μ [Debye]			5.20211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66124099	Eh
Final Single Point Energy	-2050.68447039
Nuclear Repulsion	2669.57878761	Eh
Dispersion correction	-0.023229402	Eh

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