Cypermethrin_zeta_CONF356_gas

Title:	Cypermethrin_zeta_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457994
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_zeta_CONF356_gas
Cl	0.870591	5.162155	-0.424616
Cl	-1.170700	7.179028	-0.749281
O	0.922506	0.954408	-1.091091
O	0.532360	1.167696	1.101691
O	1.027405	-3.736763	2.073266
N	3.640230	0.148594	-2.805482
C	-2.260297	2.165994	0.049645
C	-1.421726	3.309160	0.514442
C	-0.840995	2.329882	-0.475441
C	-2.604299	1.066226	1.023307
C	-3.349967	2.432912	-0.961326
C	-1.712645	4.700235	0.102185
C	0.251423	1.441681	-0.033134
C	-0.792283	5.565022	-0.302601
C	1.964174	0.026266	-0.805554
C	1.424311	-1.371299	-0.624045
C	2.888694	0.101136	-1.938498
C	1.444483	-1.947725	0.634256
C	0.876103	-2.055936	-1.703694
C	0.932849	-3.227855	0.817602
C	0.364241	-3.325510	-1.508002
C	0.389400	-3.922235	-0.255054
C	0.246511	-4.804890	2.425934
C	-1.134201	-4.677931	2.498346
C	0.866516	-6.000639	2.748713
C	-1.895892	-5.766387	2.891842
C	0.093704	-7.081350	3.149449
C	-1.286572	-6.970904	3.215938
H	-1.021237	3.210182	1.520562
H	-0.767296	2.656262	-1.506318
H	-3.535749	1.311818	1.536315
H	-1.840138	0.912762	1.781061
H	-2.756034	0.120088	0.500963
H	-4.269111	2.747373	-0.462789
H	-3.575684	1.527970	-1.526862
H	-3.077169	3.209416	-1.676303
H	-2.736252	5.051614	0.160574
H	2.513416	0.330490	0.090659
H	1.848659	-1.410751	1.482643
H	0.862506	-1.609732	-2.689818
H	-0.054576	-3.871330	-2.342701
H	-0.004692	-4.921384	-0.126557
H	-1.605392	-3.734795	2.252419
H	1.944247	-6.077862	2.691730
H	-2.971881	-5.669980	2.950277
H	0.576370	-8.015071	3.405606
H	-1.885387	-7.816832	3.524876

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	1.715325
Cl2	C14	1.716898
O3	C15	1.424097
O3	C13	1.344269
O4	C13	1.200759
O5	C23	1.369330
O5	C20	1.358168
N6	C17	1.148355
C7	C8	1.492001
C7	C11	1.510195
C7	C9	1.522167
C7	C10	1.508590
C8	H29	1.087412
C8	C12	1.479757
C8	C9	1.508676
C9	H30	1.083819
C9	C13	1.475776
C10	H33	1.091350
C10	H32	1.087053
C10	H31	1.091371
C11	H34	1.091902
C11	H36	1.090215
C11	H35	1.090733
C12	H37	1.083812
C12	C14	1.326188
C15	C16	1.509167
C15	C17	1.464208
C15	H38	1.094265
C16	C18	1.384195
C16	C19	1.391007
C18	H39	1.082340
C18	C20	1.390726
C19	C21	1.382793
C19	H40	1.082462
C20	C22	1.388557
C21	H41	1.081688
C21	C22	1.388017
C22	H42	1.081720
C23	C25	1.385066
C23	C24	1.388426
C24	H43	1.082593
C24	C26	1.385550
C25	H44	1.081996
C25	C27	1.387719
C26	H45	1.081879
C26	C28	1.388226
C27	H46	1.081858
C27	C28	1.386283
C28	H47	1.081488

Total SCF energy

	Value	Units
Total Energy	-2050.65997431	Eh
Nuclear Repulsion	2712.87403804	Eh
Electronic Energy	-4763.53401235	Eh
One Electron Energy	-8201.16559957	Eh
Two Electron Energy	3437.63158722	Eh
Potential Energy	-4095.19883585	Eh
Kinetic Energy	2044.53886154	Eh
Virial Ratio	2.00299388
Dispersion correction	-0.024058420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.17766	18.09212	-2.08554
y	-39.28377	38.22884	-1.05493
z	8.72826	-8.00668	0.72157
μ [Debye]			6.21730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65997431	Eh
Final Single Point Energy	-2050.68403273
Nuclear Repulsion	2712.87403804	Eh
Dispersion correction	-0.024058420	Eh

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