Cypermethrin_theta_CONF154_gas

Title:	Cypermethrin_theta_CONF154_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457528
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_theta_CONF154_gas
Cl	0.727477	-3.874287	-2.162023
Cl	3.469580	-4.539885	-2.770886
O	-1.131774	-0.376629	-0.557544
O	-0.907182	-1.797749	1.166916
O	-1.291977	4.378963	1.072770
N	-3.840922	-1.354259	-2.214210
C	2.120632	-0.973791	0.760816
C	1.868583	-2.364705	0.283327
C	0.977237	-1.252330	-0.204421
C	1.840242	-0.639491	2.204812
C	3.270456	-0.190525	0.174378
C	2.782846	-3.046873	-0.658828
C	-0.428280	-1.211488	0.237296
C	2.378297	-3.727654	-1.723059
C	-2.508211	-0.193721	-0.287015
C	-2.827003	1.281907	-0.154397
C	-3.257451	-0.833605	-1.373081
C	-1.868102	2.133315	0.384432
C	-4.081277	1.764213	-0.493557
C	-2.175105	3.473082	0.577364
C	-4.372541	3.106600	-0.293620
C	-3.430991	3.965323	0.238580
C	-0.105026	3.953461	1.605925
C	-0.069184	3.413909	2.884195
C	1.058847	4.118326	0.872205
C	1.149963	3.046594	3.432334
C	2.274426	3.749870	1.431990
C	2.323725	3.212879	2.709647
H	1.398116	-3.022288	1.010610
H	1.138538	-0.901390	-1.216971
H	2.741923	-0.800820	2.798385
H	1.049455	-1.248719	2.635894
H	1.560369	0.409748	2.313027
H	3.449206	-0.430493	-0.874062
H	4.192756	-0.389166	0.723887
H	3.069633	0.879920	0.241781
H	3.846763	-3.023467	-0.453758
H	-2.777987	-0.706097	0.643332
H	-0.884780	1.761906	0.638429
H	-4.830704	1.110860	-0.920659
H	-5.348807	3.486882	-0.562330
H	-3.653318	5.013153	0.390016
H	-0.986811	3.296025	3.446151
H	1.011056	4.542902	-0.121907
H	1.182104	2.633160	4.431591
H	3.186174	3.888501	0.865901
H	3.272968	2.930299	3.144458

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	1.714467
Cl2	C14	1.717137
O3	C15	1.414645
O3	C13	1.350431
O4	C13	1.198850
O5	C20	1.358662
O5	C23	1.368999
N6	C17	1.148485
C7	C8	1.492034
C7	C10	1.508476
C7	C11	1.509805
C7	C9	1.522044
C8	H29	1.087518
C8	C12	1.479488
C8	C9	1.506577
C9	C13	1.473859
C9	H30	1.083713
C10	H31	1.091506
C10	H32	1.087352
C10	H33	1.091303
C11	H34	1.090304
C11	H35	1.091813
C11	H36	1.091204
C12	H37	1.083753
C12	C14	1.326541
C15	C16	1.515485
C15	H38	1.095835
C15	C17	1.466408
C16	C19	1.385948
C16	C18	1.390943
C18	H39	1.081379
C18	C20	1.387966
C19	C21	1.388097
C19	H40	1.082094
C20	C22	1.390800
C21	H41	1.081626
C21	C22	1.380999
C22	H42	1.081809
C23	C24	1.387939
C23	C25	1.385686
C24	H43	1.082465
C24	C26	1.386253
C25	H44	1.082039
C25	C27	1.388075
C26	H45	1.081885
C26	C28	1.388396
C27	C28	1.386794
C27	H46	1.082109
C28	H47	1.081654

Total SCF energy

	Value	Units
Total Energy	-2050.65884587	Eh
Nuclear Repulsion	2829.76278569	Eh
Electronic Energy	-4880.42163156	Eh
One Electron Energy	-8434.63181315	Eh
Two Electron Energy	3554.21018159	Eh
Potential Energy	-4095.19010895	Eh
Kinetic Energy	2044.53126308	Eh
Virial Ratio	2.00299706
Dispersion correction	-0.027022682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.49596	-4.00004	1.49592
y	29.13765	-27.81952	1.31813
z	24.88560	-23.56072	1.32488
μ [Debye]			6.08470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65884587	Eh
Final Single Point Energy	-2050.68586855
Nuclear Repulsion	2829.76278569	Eh
Dispersion correction	-0.027022682	Eh

Report data

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