Cypermethrin_CONF149_gas

Title:	Cypermethrin_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456622
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_CONF149_gas
Cl	-3.544997	-4.592875	-1.111019
Cl	-2.752528	-6.856385	0.491438
O	1.839666	-1.353858	0.370967
O	0.026115	-0.901023	-0.859093
O	1.309592	4.065378	-1.604400
N	5.103122	-1.063072	-0.059028
C	-1.385379	-2.004763	1.751823
C	-1.468962	-2.992169	0.623927
C	-0.128273	-2.401757	1.002171
C	-2.003592	-0.643504	1.544946
C	-1.483499	-2.487189	3.179456
C	-1.706906	-4.424127	0.849098
C	0.536353	-1.477532	0.060390
C	-2.558114	-5.179874	0.166056
C	2.590773	-0.440546	-0.418614
C	2.338169	0.992687	-0.017528
C	3.994503	-0.802264	-0.206481
C	1.904938	1.901233	-0.965751
C	2.528248	1.387503	1.302296
C	1.678628	3.224779	-0.604850
C	2.285835	2.703253	1.653025
C	1.863720	3.630128	0.710119
C	0.637527	5.220701	-1.309720
C	-0.613898	5.181990	-0.709432
C	1.211383	6.427120	-1.676307
C	-1.291591	6.368098	-0.478023
C	0.519644	7.607554	-1.445738
C	-0.729509	7.583341	-0.844810
H	-1.889509	-2.591653	-0.291507
H	0.552516	-3.038937	1.555806
H	-1.994169	-0.325728	0.505404
H	-1.479644	0.112609	2.132604
H	-3.042333	-0.661378	1.878140
H	-1.043091	-1.753885	3.856534
H	-0.970707	-3.432914	3.350200
H	-2.527463	-2.621395	3.466654
H	-1.141949	-4.921741	1.627743
H	2.365069	-0.573410	-1.481713
H	1.733373	1.594286	-1.989745
H	2.870740	0.679151	2.045545
H	2.437322	3.023438	2.675103
H	1.692109	4.657584	1.002287
H	-1.056532	4.232569	-0.436008
H	2.186150	6.435580	-2.145952
H	-2.269198	6.340859	-0.015412
H	0.964041	8.550154	-1.736456
H	-1.264905	8.505863	-0.665988

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	1.717389
Cl2	C14	1.718825
O3	C13	1.345503
O3	C15	1.421879
O4	C13	1.199231
O5	C23	1.368678
O5	C20	1.357164
N6	C17	1.148390
C7	C10	1.509308
C7	C11	1.510132
C7	C9	1.516541
C7	C8	1.501368
C8	C12	1.468953
C8	H29	1.084109
C8	C9	1.512978
C9	C13	1.477454
C9	H30	1.084428
C10	H31	1.087069
C10	H33	1.091018
C10	H32	1.091591
C11	H36	1.091034
C11	H35	1.089268
C11	H34	1.090930
C12	H37	1.083090
C12	C14	1.327500
C15	C16	1.509581
C15	C17	1.465025
C15	H38	1.094886
C16	C18	1.382849
C16	C19	1.390664
C18	C20	1.390410
C18	H39	1.082689
C19	H40	1.082350
C19	C21	1.383103
C20	C22	1.388420
C21	C22	1.387930
C21	H41	1.081716
C22	H42	1.081886
C23	C25	1.385332
C23	C24	1.388492
C24	H43	1.082629
C24	C26	1.385522
C25	H44	1.082039
C25	C27	1.387476
C26	H45	1.081881
C26	C28	1.388267
C27	H46	1.081897
C27	C28	1.386392
C28	H47	1.081514

Total SCF energy

	Value	Units
Total Energy	-2050.66116935	Eh
Nuclear Repulsion	2667.67395227	Eh
Electronic Energy	-4718.33512162	Eh
One Electron Energy	-8110.54198613	Eh
Two Electron Energy	3392.20686452	Eh
Potential Energy	-4095.19548581	Eh
Kinetic Energy	2044.53431647	Eh
Virial Ratio	2.00299670
Dispersion correction	-0.023149631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.89497	-6.06308	-1.16811
y	38.63560	-37.35916	1.27643
z	14.84906	-13.76511	1.08396
μ [Debye]			5.18971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66116935	Eh
Final Single Point Energy	-2050.68431898
Nuclear Repulsion	2667.67395227	Eh
Dispersion correction	-0.023149631	Eh

Report data

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