Cypermethrin_CONF33_gas

Title:	Cypermethrin_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456682
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_CONF33_gas
Cl	-2.697522	-5.031852	-0.420653
Cl	-3.814120	-4.930430	2.237736
O	1.545628	-0.400694	0.914368
O	1.013662	-1.482282	-0.980874
O	1.421183	4.422933	-0.392121
N	4.476529	-1.131648	2.323581
C	-1.889346	-0.688264	-0.052415
C	-1.640750	-2.142580	0.214244
C	-0.644935	-1.112875	0.706974
C	-1.792570	-0.206689	-1.478907
C	-2.928932	0.059886	0.748216
C	-2.421800	-2.901020	1.199684
C	0.693748	-1.050876	0.090062
C	-2.908481	-4.122991	1.020806
C	2.874292	-0.201538	0.479169
C	3.157612	1.262095	0.196039
C	3.757100	-0.718677	1.529254
C	2.118876	2.165319	0.040620
C	4.475249	1.680654	0.047932
C	2.405763	3.489613	-0.272925
C	4.745448	3.004972	-0.250675
C	3.715550	3.916744	-0.418979
C	0.265487	4.100824	-1.044748
C	0.276537	3.444493	-2.270058
C	-0.931415	4.503857	-0.471116
C	-0.922821	3.200216	-2.919917
C	-2.124191	4.256472	-1.134665
C	-2.126827	3.603015	-2.358142
H	-1.308420	-2.706966	-0.649508
H	-0.656375	-0.891377	1.768256
H	-1.482052	0.838691	-1.516423
H	-2.775507	-0.273329	-1.948415
H	-1.099367	-0.788784	-2.080670
H	-3.926101	-0.130045	0.348143
H	-2.744458	1.133725	0.689123
H	-2.939304	-0.210898	1.803384
H	-2.624503	-2.438363	2.157636
H	3.063004	-0.783822	-0.430042
H	1.089170	1.861862	0.174079
H	5.292455	0.982379	0.178327
H	5.771044	3.331149	-0.358218
H	3.919065	4.952799	-0.654339
H	1.212172	3.135281	-2.718521
H	-0.920371	5.017367	0.481394
H	-0.913227	2.693510	-3.876001
H	-3.056216	4.577849	-0.688413
H	-3.058782	3.410621	-2.871975

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	1.717072
Cl2	C14	1.718446
O3	C15	1.412236
O3	C13	1.352005
O4	C13	1.198065
O5	C20	1.361871
O5	C23	1.365763
N6	C17	1.148511
C7	C10	1.508695
C7	C8	1.499314
C7	C11	1.510456
C7	C9	1.518395
C8	C12	1.468456
C8	H29	1.083994
C8	C9	1.514834
C9	H30	1.084210
C9	C13	1.475295
C10	H31	1.091168
C10	H33	1.086961
C10	H32	1.091350
C11	H35	1.091170
C11	H34	1.091090
C11	H36	1.089409
C12	C14	1.327429
C12	H37	1.082964
C15	C17	1.466104
C15	H38	1.096053
C15	C16	1.517450
C16	C19	1.390430
C16	C18	1.385259
C18	C20	1.390816
C18	H39	1.081754
C19	C21	1.384194
C19	H40	1.082782
C20	C22	1.385393
C21	H41	1.081575
C21	C22	1.385765
C22	H42	1.081768
C23	C24	1.390064
C23	C25	1.387106
C24	H43	1.082656
C24	C26	1.385802
C25	H44	1.082169
C25	C27	1.387159
C26	H45	1.082100
C26	C28	1.388333
C27	H46	1.082171
C27	C28	1.387050
C28	H47	1.081471

Total SCF energy

	Value	Units
Total Energy	-2050.66031750	Eh
Nuclear Repulsion	2777.03949985	Eh
Electronic Energy	-4827.69981735	Eh
One Electron Energy	-8328.87312980	Eh
Two Electron Energy	3501.17331245	Eh
Potential Energy	-4095.17994654	Eh
Kinetic Energy	2044.51962904	Eh
Virial Ratio	2.00300349
Dispersion correction	-0.025864311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.61009	-3.66242	-1.05233
y	35.56504	-34.12479	1.44024
z	-12.08586	11.23427	-0.85159
μ [Debye]			5.02410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6603175	Eh
Final Single Point Energy	-2050.68618181
Nuclear Repulsion	2777.03949985	Eh
Dispersion correction	-0.025864311	Eh

Report data

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