Cypermethrin_beta_CONF212_gas

Title:	Cypermethrin_beta_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457050
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_CONF212_gas
Cl	-4.484594	-0.650085	-1.223564
Cl	-4.327494	-1.984785	-3.774790
O	1.608461	-1.812380	0.189113
O	-0.125636	-0.922381	1.293092
O	1.520534	3.804130	0.028882
N	4.725676	-2.270390	1.175932
C	-1.477740	-3.599418	0.279011
C	-1.982951	-2.401260	-0.469970
C	-0.491550	-2.630226	-0.344019
C	-1.678188	-3.631858	1.774273
C	-1.546839	-4.969114	-0.353727
C	-2.613422	-2.502713	-1.791881
C	0.301381	-1.690255	0.475105
C	-3.665916	-1.803038	-2.198633
C	2.504614	-0.930992	0.862501
C	2.703976	0.337922	0.071808
C	3.748939	-1.684679	1.027192
C	2.035903	1.487726	0.472420
C	3.490877	0.339588	-1.072513
C	2.168552	2.651004	-0.276520
C	3.606853	1.503830	-1.814305
C	2.954551	2.660148	-1.421810
C	1.167230	4.063903	1.325696
C	-0.165391	4.324045	1.600066
C	2.124511	4.121644	2.330205
C	-0.542017	4.655886	2.893279
C	1.733933	4.445982	3.619385
C	0.402663	4.714087	3.906225
H	-2.360897	-1.605456	0.161512
H	0.026986	-3.003626	-1.219879
H	-1.690378	-2.642404	2.224633
H	-0.890267	-4.213270	2.256618
H	-2.630175	-4.112471	2.004457
H	-2.540856	-5.400028	-0.225171
H	-0.828845	-5.639412	0.120477
H	-1.324601	-4.963050	-1.420071
H	-2.191503	-3.195200	-2.509681
H	2.126681	-0.691569	1.860838
H	1.404284	1.467367	1.351494
H	4.017900	-0.554471	-1.380290
H	4.221595	1.515904	-2.704165
H	3.048303	3.572921	-1.995192
H	-0.895712	4.271619	0.803473
H	3.164659	3.922864	2.104538
H	-1.581936	4.862750	3.108083
H	2.478026	4.495637	4.403270
H	0.105189	4.971131	4.913715

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	1.717642
Cl2	C14	1.719008
O3	C13	1.343564
O3	C15	1.425969
O4	C13	1.200449
O5	C23	1.368953
O5	C20	1.357534
N6	C17	1.148563
C7	C9	1.516598
C7	C10	1.508986
C7	C11	1.510364
C7	C8	1.500598
C8	C9	1.514122
C8	H29	1.083936
C8	C12	1.468072
C9	H30	1.084176
C9	C13	1.477582
C10	H32	1.091566
C10	H31	1.087195
C10	H33	1.090987
C11	H35	1.090726
C11	H36	1.089273
C11	H34	1.091001
C12	C14	1.327681
C12	H37	1.082955
C15	C17	1.464074
C15	H38	1.093999
C15	C16	1.508338
C16	C19	1.388772
C16	C18	1.388834
C18	H39	1.082649
C18	C20	1.389864
C19	C21	1.385339
C19	H40	1.082507
C20	C22	1.389089
C21	C22	1.384421
C21	H41	1.081621
C22	H42	1.081994
C23	C25	1.388798
C23	C24	1.385219
C24	C26	1.387215
C24	H43	1.081979
C25	H44	1.082750
C25	C27	1.385544
C26	H45	1.081834
C26	C28	1.386314
C27	C28	1.387962
C27	H46	1.081950
C28	H47	1.081480

Total SCF energy

	Value	Units
Total Energy	-2050.66199598	Eh
Nuclear Repulsion	2726.20092763	Eh
Electronic Energy	-4776.86292361	Eh
One Electron Energy	-8227.77574040	Eh
Two Electron Energy	3450.91281679	Eh
Potential Energy	-4095.19504998	Eh
Kinetic Energy	2044.53305400	Eh
Virial Ratio	2.00299772
Dispersion correction	-0.022913541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.94929	-16.55575	-0.60646
y	-2.91881	2.95562	0.03680
z	19.43828	-19.38160	0.05668
μ [Debye]			1.55103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66199598	Eh
Final Single Point Energy	-2050.68490952
Nuclear Repulsion	2726.20092763	Eh
Dispersion correction	-0.022913541	Eh

Report data

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