Cypermethrin_theta_CONF95_gas

Title:	Cypermethrin_theta_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457637
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_CONF95_gas
Cl	1.381075	-6.081818	1.025606
Cl	2.761343	-6.672796	-1.438599
O	-1.168174	-0.598863	-1.483820
O	-1.378322	-1.699657	0.452281
O	0.240072	3.836367	0.433676
N	-3.216669	1.095223	-3.457886
C	1.761758	-1.826777	0.086729
C	1.132820	-3.173705	-0.129727
C	0.597014	-1.974097	-0.875394
C	1.566700	-1.159536	1.426748
C	3.102887	-1.522302	-0.536370
C	1.810177	-4.237328	-0.885388
C	-0.738810	-1.448798	-0.529903
C	1.957026	-5.493138	-0.481143
C	-2.369618	0.098516	-1.195851
C	-2.154040	1.200514	-0.184301
C	-2.825773	0.650456	-2.473789
C	-1.072113	2.057875	-0.329170
C	-3.039327	1.359557	0.869708
C	-0.872623	3.072308	0.594765
C	-2.838696	2.387353	1.778808
C	-1.758741	3.244501	1.654054
C	0.217626	5.154313	0.799115
C	-0.784122	6.011497	0.361774
C	1.262790	5.626531	1.577447
C	-0.732369	7.350220	0.715758
C	1.307308	6.970662	1.916400
C	0.310222	7.835807	1.492764
H	0.503026	-3.512590	0.685117
H	0.854848	-1.885646	-1.925153
H	2.385908	-1.434983	2.092651
H	0.636416	-1.442778	1.912688
H	1.574502	-0.072802	1.323527
H	3.251191	-0.443784	-0.606090
H	3.214305	-1.930030	-1.540355
H	3.907846	-1.930970	0.076547
H	2.224908	-3.993376	-1.855904
H	-3.140432	-0.589003	-0.831656
H	-0.377325	1.949737	-1.153118
H	-3.873673	0.681119	0.990430
H	-3.522253	2.513978	2.607633
H	-1.604355	4.033181	2.378646
H	-1.592775	5.639249	-0.254651
H	2.036065	4.944507	1.905583
H	-1.510778	8.019126	0.373150
H	2.125608	7.339606	2.520589
H	0.346117	8.882492	1.762346

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	1.717136
Cl2	C14	1.719081
O3	C15	1.418708
O3	C13	1.347850
O4	C13	1.198579
O5	C20	1.359348
O5	C23	1.367856
N6	C17	1.148505
C7	C11	1.509829
C7	C10	1.509606
C7	C9	1.517897
C7	C8	1.502209
C8	C9	1.510684
C8	H29	1.084184
C8	C12	1.470078
C9	H30	1.084572
C9	C13	1.476390
C10	H33	1.091653
C10	H32	1.087103
C10	H31	1.091054
C11	H34	1.090897
C11	H36	1.091163
C11	H35	1.089331
C12	H37	1.083243
C12	C14	1.327418
C15	H38	1.095205
C15	C17	1.464869
C15	C16	1.511326
C16	C18	1.388028
C16	C19	1.385627
C18	C20	1.386552
C18	H39	1.083196
C19	H40	1.082121
C19	C21	1.386752
C20	C22	1.391743
C21	C22	1.384402
C21	H41	1.081774
C22	H42	1.082074
C23	C24	1.389075
C23	C25	1.386059
C24	C26	1.385699
C24	H43	1.082806
C25	H44	1.082028
C25	C27	1.386924
C26	C28	1.387995
C26	H45	1.082006
C27	C28	1.386407
C27	H46	1.082025
C28	H47	1.081440

Total SCF energy

	Value	Units
Total Energy	-2050.66094001	Eh
Nuclear Repulsion	2683.05104450	Eh
Electronic Energy	-4733.71198451	Eh
One Electron Energy	-8141.30322177	Eh
Two Electron Energy	3407.59123726	Eh
Potential Energy	-4095.18985059	Eh
Kinetic Energy	2044.52891058	Eh
Virial Ratio	2.00299924
Dispersion correction	-0.023616004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.54864	0.17195	0.72059
y	42.21274	-41.26018	0.95256
z	10.12989	-8.91871	1.21118
μ [Debye]			4.32373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66094001	Eh
Final Single Point Energy	-2050.68455601
Nuclear Repulsion	2683.0510445	Eh
Dispersion correction	-0.023616004	Eh

Report data

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