Cypermethrin_CONF194_gas

Title:	Cypermethrin_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456649
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_CONF194_gas
Cl	-2.665901	-5.381115	-1.176545
Cl	-2.341017	-6.943526	1.226156
O	1.636824	-0.979917	0.780722
O	0.306550	-1.186964	-1.010259
O	0.164952	3.752339	-1.518923
N	4.932940	-0.714776	0.888913
C	-1.807395	-1.777824	1.239708
C	-1.428711	-3.036226	0.513572
C	-0.344107	-2.146238	1.080818
C	-2.405201	-0.648951	0.434775
C	-2.363279	-1.857860	2.641882
C	-1.633450	-4.369807	1.094987
C	0.529608	-1.405830	0.149039
C	-2.143775	-5.417482	0.458914
C	2.529516	-0.154973	0.033084
C	2.181040	1.303381	0.209507
C	3.872110	-0.470513	0.523498
C	1.370402	1.913926	-0.736282
C	2.619687	2.016062	1.319529
C	0.992260	3.241233	-0.571120
C	2.240659	3.338630	1.469510
C	1.426405	3.960646	0.535097
C	0.081457	5.108528	-1.687124
C	1.189184	5.845284	-2.084988
C	-1.146930	5.720556	-1.500277
C	1.057239	7.208578	-2.294071
C	-1.268178	7.085102	-1.720342
C	-0.168663	7.833432	-2.111786
H	-1.532009	-2.979983	-0.564061
H	0.146922	-2.480949	1.987841
H	-2.153949	0.316809	0.877168
H	-3.492661	-0.739822	0.433320
H	-2.074167	-0.639695	-0.600595
H	-3.428488	-2.091954	2.616709
H	-2.244454	-0.899445	3.149047
H	-1.874413	-2.612161	3.257268
H	-1.344291	-4.528362	2.126641
H	2.493365	-0.419956	-1.027561
H	1.017950	1.366640	-1.601000
H	3.262473	1.551092	2.055610
H	2.581776	3.900346	2.328479
H	1.137567	4.994046	0.672914
H	2.142447	5.355182	-2.236381
H	-1.999424	5.128469	-1.194503
H	1.917911	7.784087	-2.607916
H	-2.227835	7.563999	-1.579077
H	-0.266887	8.896970	-2.280975

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	1.717168
Cl2	C14	1.719411
O3	C15	1.427023
O3	C13	1.344006
O4	C13	1.200679
O5	C23	1.369128
O5	C20	1.357939
N6	C17	1.148283
C7	C10	1.509849
C7	C11	1.510465
C7	C9	1.517296
C7	C8	1.501416
C8	C12	1.469149
C8	H29	1.084033
C8	C9	1.513345
C9	H30	1.084358
C9	C13	1.476413
C10	H32	1.091251
C10	H31	1.091573
C10	H33	1.087042
C11	H34	1.090919
C11	H36	1.089339
C11	H35	1.090823
C12	H37	1.083080
C12	C14	1.327646
C15	C16	1.509754
C15	H38	1.093842
C15	C17	1.463773
C16	C18	1.387233
C16	C19	1.390135
C18	C20	1.389969
C18	H39	1.082350
C19	C21	1.383959
C19	H40	1.082214
C20	C22	1.389155
C21	H41	1.081533
C21	C22	1.386738
C22	H42	1.081821
C23	C24	1.388584
C23	C25	1.385072
C24	H43	1.082511
C24	C26	1.385531
C25	H44	1.082040
C25	C27	1.387485
C26	H45	1.081881
C26	C28	1.387986
C27	H46	1.081776
C27	C28	1.386420
C28	H47	1.081382

Total SCF energy

	Value	Units
Total Energy	-2050.66199565	Eh
Nuclear Repulsion	2661.48347142	Eh
Electronic Energy	-4712.14546706	Eh
One Electron Energy	-8098.19383601	Eh
Two Electron Energy	3386.04836895	Eh
Potential Energy	-4095.18917663	Eh
Kinetic Energy	2044.52718099	Eh
Virial Ratio	2.00300060
Dispersion correction	-0.023009767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00946	-1.19076	-1.20023
y	43.91525	-42.19552	1.71973
z	6.09361	-5.53606	0.55755
μ [Debye]			5.51569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66199565	Eh
Final Single Point Energy	-2050.68500541
Nuclear Repulsion	2661.48347142	Eh
Dispersion correction	-0.023009767	Eh

Report data

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