Cypermethrin_CONF167_gas

Title:	Cypermethrin_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456632
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_CONF167_gas
Cl	-1.120973	-6.466835	-0.251855
Cl	-2.782718	-6.566987	2.105126
O	0.979492	-0.521862	1.277324
O	1.364017	-1.885120	-0.455789
O	-0.189686	4.129900	-0.571164
N	2.960027	1.302509	3.200665
C	-1.774912	-2.106611	-0.342847
C	-1.146201	-3.355843	0.203617
C	-0.710861	-2.008324	0.734705
C	-1.462919	-1.724649	-1.769112
C	-3.175536	-1.726949	0.073609
C	-1.870667	-4.265468	1.101660
C	0.642375	-1.507812	0.425161
C	-1.911640	-5.587544	0.992919
C	2.171191	0.192816	0.971007
C	1.913400	1.223156	-0.101468
C	2.599107	0.811499	2.227301
C	1.021364	2.259058	0.147549
C	2.528454	1.111817	-1.338406
C	0.742732	3.179864	-0.848640
C	2.251538	2.047589	-2.325092
C	1.359896	3.080053	-2.092248
C	-0.010816	5.414482	-1.001861
C	-1.132501	6.093431	-1.454244
C	1.223097	6.049494	-0.939398
C	-1.017414	7.418773	-1.844171
C	1.324647	7.372234	-1.341585
C	0.210016	8.062489	-1.794952
H	-0.432331	-3.828408	-0.461654
H	-1.077388	-1.725145	1.715126
H	-2.207096	-2.166851	-2.433348
H	-0.483875	-2.062423	-2.098693
H	-1.505824	-0.641566	-1.897861
H	-3.379583	-1.921613	1.125645
H	-3.910709	-2.279426	-0.513480
H	-3.342858	-0.662843	-0.097758
H	-2.416458	-3.836150	1.932739
H	2.962350	-0.491210	0.648554
H	0.537519	2.361376	1.111598
H	3.208087	0.294333	-1.537929
H	2.725184	1.963459	-3.293800
H	1.140727	3.798184	-2.871771
H	-2.086480	5.583993	-1.489672
H	2.095088	5.523911	-0.571674
H	-1.894216	7.947505	-2.193936
H	2.284949	7.867970	-1.290273
H	0.297180	9.095340	-2.103314

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	1.716907
Cl2	C14	1.719037
O3	C13	1.346078
O3	C15	1.422934
O4	C13	1.199667
O5	C23	1.366618
O5	C20	1.359766
N6	C17	1.148386
C7	C9	1.517558
C7	C8	1.501493
C7	C11	1.509744
C7	C10	1.509128
C8	C9	1.512410
C8	C12	1.469268
C8	H29	1.084211
C9	H30	1.084324
C9	C13	1.475662
C10	H33	1.091552
C10	H32	1.086850
C10	H31	1.091124
C11	H36	1.090727
C11	H34	1.089178
C11	H35	1.091047
C12	C14	1.327173
C12	H37	1.083002
C15	C17	1.464293
C15	H38	1.094441
C15	C16	1.509390
C16	C19	1.385894
C16	C18	1.389543
C18	C20	1.384887
C18	H39	1.083497
C19	C21	1.387768
C19	H40	1.081661
C20	C22	1.391910
C21	C22	1.383916
C21	H41	1.081579
C22	H42	1.082314
C23	C25	1.389130
C23	C24	1.387011
C24	C26	1.386297
C24	H43	1.082062
C25	H44	1.082509
C25	C27	1.386257
C26	H45	1.081977
C26	C28	1.386859
C27	H46	1.081927
C27	C28	1.387226
C28	H47	1.081418

Total SCF energy

	Value	Units
Total Energy	-2050.66146349	Eh
Nuclear Repulsion	2666.95471342	Eh
Electronic Energy	-4717.61617690	Eh
One Electron Energy	-8109.08821367	Eh
Two Electron Energy	3391.47203677	Eh
Potential Energy	-4095.19793350	Eh
Kinetic Energy	2044.53647001	Eh
Virial Ratio	2.00299579
Dispersion correction	-0.023264732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83431	0.07450	-0.75981
y	41.05005	-40.24978	0.80027
z	-16.83635	15.35683	-1.47952
μ [Debye]			4.69149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66146349	Eh
Final Single Point Energy	-2050.68472822
Nuclear Repulsion	2666.95471342	Eh
Dispersion correction	-0.023264732	Eh

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