Cypermethrin_beta_CONF290_gas

Title:	Cypermethrin_beta_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457084
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_beta_CONF290_gas
Cl	-3.578682	-2.495059	2.482572
Cl	-5.268707	-1.217138	0.523879
O	1.652467	-1.571924	-1.352150
O	1.389076	-2.397116	0.712687
O	1.926106	3.621537	-1.206966
N	4.318640	-0.997047	-3.223825
C	-1.013682	-3.885580	-0.692204
C	-1.509173	-2.744184	0.146800
C	-0.410244	-2.505085	-0.865155
C	-0.241350	-4.985516	-0.006192
C	-1.860226	-4.383067	-1.839102
C	-2.824855	-2.124195	-0.071256
C	0.945013	-2.172266	-0.379515
C	-3.759944	-1.969370	0.858035
C	2.951155	-1.102673	-1.000129
C	2.875045	0.246576	-0.330015
C	3.704882	-1.045708	-2.254492
C	2.434827	1.346704	-1.053562
C	3.185762	0.370460	1.015862
C	2.318241	2.578815	-0.429647
C	3.072381	1.609486	1.627965
C	2.643060	2.716878	0.916563
C	1.219993	4.655845	-0.658038
C	1.634500	5.945527	-0.950648
C	0.090381	4.433508	0.119391
C	0.908134	7.022062	-0.463434
C	-0.619612	5.518266	0.608936
C	-0.216483	6.814369	0.320281
H	-1.171592	-2.765176	1.177030
H	-0.690114	-1.995801	-1.780778
H	0.452692	-5.461582	-0.701422
H	-0.934234	-5.751978	0.344460
H	0.327042	-4.635992	0.851762
H	-2.623857	-5.073067	-1.477029
H	-1.241994	-4.917644	-2.561520
H	-2.368131	-3.582576	-2.375519
H	-3.063006	-1.756411	-1.061803
H	3.452678	-1.816981	-0.340055
H	2.189591	1.262855	-2.105655
H	3.503279	-0.493329	1.583965
H	3.321778	1.717176	2.674871
H	2.566462	3.679031	1.405719
H	2.514650	6.098075	-1.561149
H	-0.234631	3.423998	0.336676
H	1.229288	8.028768	-0.695466
H	-1.499829	5.346437	1.213999
H	-0.777437	7.656481	0.701975

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	1.717069
Cl2	C14	1.718685
O3	C13	1.344217
O3	C15	1.425028
O4	C13	1.200273
O5	C23	1.367374
O5	C20	1.358405
N6	C17	1.148335
C7	C8	1.500741
C7	C10	1.508963
C7	C11	1.509803
C7	C9	1.516514
C8	H29	1.084332
C8	C9	1.512900
C8	C12	1.470698
C9	H30	1.084464
C9	C13	1.477612
C10	H31	1.091640
C10	H32	1.091105
C10	H33	1.086886
C11	H35	1.090812
C11	H36	1.089264
C11	H34	1.091022
C12	H37	1.083127
C12	C14	1.327382
C15	C17	1.464505
C15	C16	1.508416
C15	H38	1.094285
C16	C18	1.388378
C16	C19	1.386823
C18	C20	1.385987
C18	H39	1.083546
C19	H40	1.081522
C19	C21	1.386618
C20	C22	1.391708
C21	C22	1.384459
C21	H41	1.081577
C22	H42	1.082072
C23	C24	1.385899
C23	C25	1.389191
C24	C26	1.387052
C24	H43	1.081964
C25	H44	1.082569
C25	C27	1.385801
C26	H45	1.081867
C26	C28	1.386401
C27	H46	1.081854
C27	C28	1.387702
C28	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-2050.66137312	Eh
Nuclear Repulsion	2698.56225659	Eh
Electronic Energy	-4749.22362971	Eh
One Electron Energy	-8172.35976444	Eh
Two Electron Energy	3423.13613473	Eh
Potential Energy	-4095.19667634	Eh
Kinetic Energy	2044.53530322	Eh
Virial Ratio	2.00299631
Dispersion correction	-0.022814875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.96925	-16.73085	-0.76160
y	2.38951	-2.20118	0.18833
z	-6.82532	7.57998	0.75466
μ [Debye]			2.76696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66137312	Eh
Final Single Point Energy	-2050.684188
Nuclear Repulsion	2698.56225659	Eh
Dispersion correction	-0.022814875	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License