Cypermethrin_theta_CONF135_gas

Title:	Cypermethrin_theta_CONF135_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457519
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_theta_CONF135_gas
Cl	1.475008	-5.873621	-1.266843
Cl	4.087624	-4.973920	-2.094789
O	-0.708702	0.065018	-1.047974
O	-1.610635	-1.827024	-0.260906
O	-1.897251	4.277310	1.969946
N	-1.796078	2.216036	-3.316580
C	1.169250	-2.124165	1.141029
C	1.157229	-2.961329	-0.103929
C	0.760313	-1.498831	-0.178381
C	0.141219	-2.424466	2.205361
C	2.484615	-1.653272	1.714369
C	2.389660	-3.388203	-0.778850
C	-0.642984	-1.150261	-0.477283
C	2.611265	-4.587184	-1.304035
C	-2.013405	0.588989	-1.284693
C	-2.533607	1.287465	-0.052952
C	-1.877206	1.501953	-2.420858
C	-1.953821	2.486529	0.348709
C	-3.539551	0.701034	0.697932
C	-2.387949	3.096302	1.516153
C	-3.973081	1.328478	1.858166
C	-3.401975	2.516228	2.273455
C	-0.689735	4.733428	1.511446
C	0.479683	4.033086	1.775604
C	-0.657389	5.934118	0.821978
C	1.690507	4.547309	1.340594
C	0.562322	6.443357	0.399481
C	1.736871	5.752329	0.653228
H	0.325155	-3.652863	-0.171515
H	1.487331	-0.821212	-0.611742
H	-0.775607	-2.849107	1.806345
H	-0.120099	-1.520086	2.757724
H	0.557087	-3.138560	2.917795
H	2.326851	-0.784557	2.355058
H	3.208800	-1.366840	0.952971
H	2.937605	-2.437880	2.322214
H	3.193119	-2.668567	-0.876630
H	-2.701142	-0.209828	-1.578111
H	-1.178526	2.943219	-0.254625
H	-3.972839	-0.240842	0.390270
H	-4.759481	0.880451	2.450376
H	-3.733952	3.006356	3.179168
H	0.441805	3.098214	2.320300
H	-1.580011	6.463614	0.624428
H	2.604150	4.005702	1.546639
H	0.589915	7.382080	-0.137434
H	2.685001	6.150837	0.318758

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	1.716795
Cl2	C14	1.718864
O3	C13	1.344214
O3	C15	1.425774
O4	C13	1.200490
O5	C20	1.357016
O5	C23	1.369803
N6	C17	1.148396
C7	C10	1.509911
C7	C9	1.516283
C7	C11	1.510180
C7	C8	1.500303
C8	C9	1.517230
C8	H29	1.084036
C8	C12	1.468546
C9	H30	1.084216
C9	C13	1.476511
C10	H33	1.091072
C10	H32	1.091465
C10	H31	1.086326
C11	H36	1.091002
C11	H35	1.089135
C11	H34	1.090888
C12	C14	1.327586
C12	H37	1.083044
C15	C16	1.508531
C15	H38	1.094159
C15	C17	1.463873
C16	C19	1.385515
C16	C18	1.391128
C18	H39	1.083356
C18	C20	1.386801
C19	C21	1.388444
C19	H40	1.081446
C20	C22	1.392207
C21	C22	1.381802
C21	H41	1.081603
C22	H42	1.082012
C23	C25	1.384944
C23	C24	1.388451
C24	C26	1.385552
C24	H43	1.082642
C25	H44	1.081953
C25	C27	1.387632
C26	H45	1.081913
C26	C28	1.388054
C27	H46	1.081776
C27	C28	1.386172
C28	H47	1.081494

Total SCF energy

	Value	Units
Total Energy	-2050.66142037	Eh
Nuclear Repulsion	2723.05923741	Eh
Electronic Energy	-4773.72065778	Eh
One Electron Energy	-8221.29336564	Eh
Two Electron Energy	3447.57270786	Eh
Potential Energy	-4095.19431556	Eh
Kinetic Energy	2044.53289519	Eh
Virial Ratio	2.00299752
Dispersion correction	-0.023496689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.25124	6.77488	0.52364
y	27.84876	-27.66510	0.18366
z	23.36190	-21.78578	1.57612
μ [Debye]			4.24722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66142037	Eh
Final Single Point Energy	-2050.68491706
Nuclear Repulsion	2723.05923741	Eh
Dispersion correction	-0.023496689	Eh

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