Cypermethrin_CONF340_gas

Title:	Cypermethrin_CONF340_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456685
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_CONF340_gas
Cl	-1.093964	-3.982289	2.494402
Cl	-3.488653	-5.473426	1.879468
O	0.524489	-0.335643	0.901395
O	1.635105	-1.994752	-0.108214
O	1.381108	3.795028	-2.203039
N	1.312870	1.837868	3.268772
C	-1.153706	-2.335330	-1.549669
C	-0.932711	-3.410004	-0.537925
C	-0.759725	-1.969486	-0.126211
C	-0.169812	-2.185743	-2.683968
C	-2.570096	-1.978859	-1.932289
C	-2.053101	-4.209112	0.005941
C	0.594489	-1.479850	0.195522
C	-2.192740	-4.513141	1.289544
C	1.764646	0.280092	1.219787
C	2.320302	1.066359	0.056803
C	1.492321	1.150404	2.366360
C	1.554947	2.081779	-0.506402
C	3.574214	0.763254	-0.446347
C	2.067658	2.809636	-1.570439
C	4.073561	1.495147	-1.514564
C	3.331993	2.518097	-2.074270
C	0.393263	4.486536	-1.556317
C	-0.818264	4.634708	-2.212953
C	0.604304	5.076726	-0.316679
C	-1.826912	5.382451	-1.623884
C	-0.416573	5.810732	0.266304
C	-1.633016	5.968554	-0.382492
H	0.002744	-3.955257	-0.639829
H	-1.550633	-1.529517	0.470229
H	0.836771	-2.499371	-2.418095
H	-0.120100	-1.148852	-3.021029
H	-0.493961	-2.792798	-3.531234
H	-2.929925	-2.632568	-2.729543
H	-2.618206	-0.953436	-2.301009
H	-3.264780	-2.061558	-1.095765
H	-2.790554	-4.602671	-0.683948
H	2.496589	-0.469867	1.537059
H	0.570316	2.302311	-0.111930
H	4.154048	-0.042880	-0.017426
H	5.052257	1.266500	-1.914173
H	3.718157	3.095073	-2.904117
H	-0.961494	4.171968	-3.180599
H	1.553625	4.964972	0.191535
H	-2.771007	5.500716	-2.138887
H	-0.254306	6.266663	1.233834
H	-2.423311	6.546348	0.077036

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	1.714875
Cl2	C14	1.717425
O3	C13	1.346242
O3	C15	1.420737
O4	C13	1.200109
O5	C20	1.357399
O5	C23	1.368309
N6	C17	1.148546
C7	C11	1.509844
C7	C10	1.508992
C7	C8	1.492444
C7	C9	1.521610
C8	C12	1.479742
C8	C9	1.508153
C8	H29	1.087548
C9	H30	1.083904
C9	C13	1.475517
C10	H32	1.091432
C10	H33	1.091535
C10	H31	1.087318
C11	H35	1.090762
C11	H36	1.090503
C11	H34	1.091983
C12	H37	1.083823
C12	C14	1.326488
C15	C16	1.509802
C15	C17	1.465003
C15	H38	1.094916
C16	C19	1.384676
C16	C18	1.390700
C18	H39	1.083393
C18	C20	1.387380
C19	H40	1.081681
C19	C21	1.387841
C20	C22	1.391899
C21	H41	1.081579
C21	C22	1.381890
C22	H42	1.081975
C23	C25	1.389088
C23	C24	1.385974
C24	C26	1.386900
C24	H43	1.082119
C25	H44	1.082581
C25	C27	1.385938
C26	C28	1.386422
C26	H45	1.081910
C27	C28	1.387652
C27	H46	1.081812
C28	H47	1.081470

Total SCF energy

	Value	Units
Total Energy	-2050.66005885	Eh
Nuclear Repulsion	2765.12360696	Eh
Electronic Energy	-4815.78366580	Eh
One Electron Energy	-8305.77194584	Eh
Two Electron Energy	3489.98828004	Eh
Potential Energy	-4095.19143129	Eh
Kinetic Energy	2044.53137245	Eh
Virial Ratio	2.00299760
Dispersion correction	-0.024503656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60849	-4.97275	-0.36425
y	24.06264	-24.22172	-0.15908
z	-27.29635	25.68028	-1.61606
μ [Debye]			4.23012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66005885	Eh
Final Single Point Energy	-2050.6845625
Nuclear Repulsion	2765.12360696	Eh
Dispersion correction	-0.024503656	Eh

Report data

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