Cypermethrin_CONF129_gas

Title:	Cypermethrin_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456607
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_CONF129_gas
Cl	-0.875488	-6.331408	1.076509
Cl	-3.646661	-5.824531	1.698538
O	0.458222	-0.108298	0.908045
O	1.668989	-1.905466	0.347591
O	1.918485	4.019809	-2.145486
N	0.887476	2.298109	3.129078
C	-0.894540	-2.617045	-1.323750
C	-0.876717	-3.399369	-0.044092
C	-0.700198	-1.893864	-0.006114
C	0.258060	-2.803515	-2.279967
C	-2.207240	-2.364372	-2.026631
C	-2.088800	-3.990641	0.536303
C	0.607580	-1.348604	0.411219
C	-2.181076	-5.216653	1.036651
C	1.644176	0.553401	1.336953
C	2.355961	1.227863	0.190409
C	1.208313	1.526947	2.340873
C	1.765465	2.325090	-0.427678
C	3.574339	0.737779	-0.249744
C	2.419920	2.948966	-1.479538
C	4.213126	1.363531	-1.311728
C	3.647488	2.465579	-1.923889
C	0.930472	4.779082	-1.575314
C	-0.265947	4.914592	-2.260016
C	1.138040	5.436075	-0.369933
C	-1.264908	5.719961	-1.732397
C	0.128536	6.228528	0.151973
C	-1.073836	6.374664	-0.525716
H	0.037222	-3.956804	0.126271
H	-1.551412	-1.311485	0.328246
H	0.434039	-1.893699	-2.856124
H	0.016783	-3.600364	-2.984871
H	1.186542	-3.069949	-1.782516
H	-2.118315	-1.506605	-2.694172
H	-3.029377	-2.157793	-1.342814
H	-2.488594	-3.228714	-2.629553
H	-2.988109	-3.388443	0.571013
H	2.321563	-0.153603	1.825696
H	0.809640	2.695880	-0.077676
H	4.017822	-0.127765	0.223469
H	5.165542	0.989816	-1.662618
H	4.146588	2.961903	-2.745705
H	-0.406607	4.396779	-3.199649
H	2.077264	5.327126	0.157357
H	-2.198940	5.828573	-2.267472
H	0.286119	6.736259	1.093957
H	-1.856879	6.996698	-0.114018

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	1.717215
Cl2	C14	1.719171
O3	C15	1.424182
O3	C13	1.344434
O4	C13	1.200305
O5	C20	1.357066
O5	C23	1.370314
N6	C17	1.148431
C7	C11	1.510320
C7	C8	1.499958
C7	C10	1.509175
C7	C9	1.515561
C8	H29	1.083993
C8	C12	1.468198
C8	C9	1.516294
C9	H30	1.084217
C9	C13	1.477078
C10	H32	1.090904
C10	H31	1.091188
C10	H33	1.086519
C11	H35	1.089123
C11	H34	1.090542
C11	H36	1.090762
C12	C14	1.327392
C12	H37	1.082868
C15	H38	1.094339
C15	C16	1.508675
C15	C17	1.464795
C16	C19	1.385049
C16	C18	1.390908
C18	H39	1.083323
C18	C20	1.387062
C19	C21	1.388317
C19	H40	1.081561
C20	C22	1.392133
C21	C22	1.381737
C21	H41	1.081611
C22	H42	1.082044
C23	C25	1.388405
C23	C24	1.385135
C24	C26	1.387416
C24	H43	1.082047
C25	H44	1.082611
C25	C27	1.385448
C26	H45	1.081905
C26	C28	1.386082
C27	H46	1.081646
C27	C28	1.387918
C28	H47	1.081470

Total SCF energy

	Value	Units
Total Energy	-2050.66219367	Eh
Nuclear Repulsion	2698.70764330	Eh
Electronic Energy	-4749.36983696	Eh
One Electron Energy	-8172.81855973	Eh
Two Electron Energy	3423.44872277	Eh
Potential Energy	-4095.20177289	Eh
Kinetic Energy	2044.53957923	Eh
Virial Ratio	2.00299462
Dispersion correction	-0.023285714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.24170	-7.41010	-0.16840
y	30.07193	-29.90410	0.16783
z	-21.39215	20.02277	-1.36938
μ [Debye]			3.53275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66219367	Eh
Final Single Point Energy	-2050.68547938
Nuclear Repulsion	2698.7076433	Eh
Dispersion correction	-0.023285714	Eh

Report data

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