Cypermethrin_theta_CONF118_gas

Title:	Cypermethrin_theta_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421671
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_CONF118_gas
Cl	0.941410	-6.217224	-1.176605
Cl	3.708890	-5.683140	-1.793277
O	-0.413629	-0.004158	-0.902962
O	-1.624086	-1.807805	-0.362832
O	-1.886981	4.102758	2.174150
N	-0.843760	2.415389	-3.111696
C	0.938194	-2.555012	1.291629
C	0.926370	-3.305121	-0.007023
C	0.745137	-1.799374	-0.007827
C	-0.214919	-2.771205	2.240935
C	2.249209	-2.317339	2.002918
C	2.141785	-3.878709	-0.598051
C	-0.562728	-1.249930	-0.419479
C	2.240933	-5.096234	-1.117957
C	-1.599223	0.659480	-1.329963
C	-2.313996	1.325600	-0.180546
C	-1.162835	1.639289	-2.327632
C	-1.728396	2.421796	0.443710
C	-3.530156	0.827372	0.257210
C	-2.385535	3.036345	1.499368
C	-4.171537	1.443767	1.322944
C	-3.610710	2.545038	1.941087
C	-0.925762	4.893580	1.602452
C	0.255593	5.085270	2.300120
C	-1.145184	5.531073	0.388557
C	1.225917	5.928286	1.778225
C	-0.163245	6.361118	-0.127639
C	1.023046	6.564244	0.563447
H	0.014349	-3.860600	-0.193669
H	1.595444	-1.206371	-0.325352
H	-0.394679	-1.878246	2.841771
H	0.028432	-3.586128	2.924079
H	-1.142111	-3.027145	1.735673
H	3.070697	-2.086080	1.326220
H	2.534571	-3.198617	2.579080
H	2.156200	-1.481032	2.696734
H	3.037532	-3.270336	-0.622974
H	-2.274970	-0.045056	-1.824578
H	-0.774061	2.798961	0.096339
H	-3.969611	-0.037568	-0.220898
H	-5.121998	1.063415	1.672043
H	-4.111485	3.034196	2.766160
H	0.405908	4.582489	3.246392
H	-2.072313	5.380290	-0.149719
H	2.147271	6.081337	2.324346
H	-0.330655	6.854188	-1.075731
H	1.783922	7.216118	0.156368

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	1.717212
Cl2	C14	1.719132
O3	C15	1.424211
O3	C13	1.344594
O4	C13	1.200381
O5	C20	1.356880
O5	C23	1.369737
N6	C17	1.148432
C7	C11	1.510358
C7	C8	1.499767
C7	C10	1.509169
C7	C9	1.515535
C8	H29	1.084055
C8	C12	1.468179
C8	C9	1.516615
C9	H30	1.084203
C9	C13	1.477111
C10	H32	1.090873
C10	H31	1.091189
C10	H33	1.086499
C11	H34	1.089148
C11	H36	1.090615
C11	H35	1.090892
C12	C14	1.327592
C12	H37	1.083098
C15	H38	1.094372
C15	C16	1.508567
C15	C17	1.464856
C16	C19	1.385246
C16	C18	1.390780
C18	C20	1.387053
C18	H39	1.083363
C19	C21	1.388201
C19	H40	1.081586
C20	C22	1.391960
C21	C22	1.381820
C21	H41	1.081626
C22	H42	1.082034
C23	C25	1.388555
C23	C24	1.385311
C24	C26	1.387292
C24	H43	1.082042
C25	H44	1.082610
C25	C27	1.385510
C26	H45	1.081927
C26	C28	1.386104
C27	H46	1.081676
C27	C28	1.387857
C28	H47	1.081474

Total SCF energy

	Value	Units
Total Energy	-2050.66220287	Eh
Nuclear Repulsion	2695.68286855	Eh
Electronic Energy	-4746.34507142	Eh
One Electron Energy	-8166.76535038	Eh
Two Electron Energy	3420.42027896	Eh
Potential Energy	-4095.19988445	Eh
Kinetic Energy	2044.53768158	Eh
Virial Ratio	2.00299555
Dispersion correction	-0.023238963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.52072	7.66878	0.14806
y	29.77846	-29.63428	0.14418
z	21.82213	-20.44763	1.37450
μ [Debye]			3.53297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66220287	Eh
Final Single Point Energy	-2050.68544183
Nuclear Repulsion	2695.68286855	Eh
Dispersion correction	-0.023238963	Eh

Report data

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