Cypermethrin_theta_CONF218_gas

Title:	Cypermethrin_theta_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457557
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_CONF218_gas
Cl	0.373554	-6.590993	-0.482464
Cl	2.594542	-6.542312	-2.321099
O	-0.606044	-0.394462	-1.119072
O	-1.424721	-1.863704	0.361530
O	-0.775419	4.839570	0.078772
N	-2.139049	1.107580	-3.628607
C	1.607125	-2.506756	0.822956
C	0.999446	-3.532669	-0.086609
C	0.835706	-2.057146	-0.401556
C	1.022177	-2.352121	2.206210
C	3.097175	-2.262375	0.787513
C	1.801615	-4.365233	-0.991689
C	-0.514396	-1.465231	-0.313135
C	1.608082	-5.657521	-1.226798
C	-1.860070	0.285109	-1.164622
C	-1.900102	1.418072	-0.169068
C	-2.006732	0.749129	-2.545826
C	-1.307834	2.636161	-0.467155
C	-2.492557	1.212806	1.071307
C	-1.319961	3.659443	0.470806
C	-2.492235	2.239238	2.001571
C	-1.913048	3.464864	1.713028
C	-0.310823	5.726177	1.011157
C	-0.817558	7.015515	0.993548
C	0.683341	5.366069	1.911549
C	-0.317336	7.956421	1.881853
C	1.168187	6.312699	2.799857
C	0.671587	7.608714	2.789165
H	0.104492	-4.003483	0.303819
H	1.442275	-1.661837	-1.208492
H	1.557392	-3.001983	2.899990
H	-0.032182	-2.609726	2.256383
H	1.135424	-1.326002	2.560214
H	3.327587	-1.283427	1.209844
H	3.515256	-2.285127	-0.218154
H	3.620792	-3.013431	1.380855
H	2.616726	-3.897708	-1.530093
H	-2.676889	-0.412883	-0.958701
H	-0.850099	2.815455	-1.432581
H	-2.943788	0.259340	1.309442
H	-2.958359	2.089783	2.966137
H	-1.935983	4.261026	2.445393
H	-1.589252	7.276748	0.281590
H	1.080355	4.358855	1.911166
H	-0.708895	8.964824	1.864858
H	1.946525	6.036523	3.498778
H	1.058448	8.344587	3.480949

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	1.717400
Cl2	C14	1.718561
O3	C13	1.343309
O3	C15	1.427050
O4	C13	1.201102
O5	C20	1.357541
O5	C23	1.367941
N6	C17	1.148220
C7	C8	1.499693
C7	C10	1.509791
C7	C11	1.510373
C7	C9	1.515476
C8	H29	1.083994
C8	C12	1.468267
C8	C9	1.517620
C9	H30	1.084131
C9	C13	1.476806
C10	H32	1.086531
C10	H31	1.090920
C10	H33	1.091359
C11	H35	1.089346
C11	H34	1.090776
C11	H36	1.091015
C12	H37	1.082989
C12	C14	1.327682
C15	C17	1.464428
C15	H38	1.093979
C15	C16	1.508753
C16	C19	1.389844
C16	C18	1.386859
C18	H39	1.083381
C18	C20	1.388173
C19	C21	1.385263
C19	H40	1.081395
C20	C22	1.390226
C21	C22	1.385956
C21	H41	1.081664
C22	H42	1.082016
C23	C24	1.385454
C23	C25	1.388793
C24	C26	1.387304
C24	H43	1.081960
C25	C27	1.385740
C25	H44	1.082636
C26	H45	1.081889
C26	C28	1.386392
C27	H46	1.081931
C27	C28	1.387941
C28	H47	1.081543

Total SCF energy

	Value	Units
Total Energy	-2050.66183041	Eh
Nuclear Repulsion	2642.75809133	Eh
Electronic Energy	-4693.41992174	Eh
One Electron Energy	-8060.70919269	Eh
Two Electron Energy	3367.28927095	Eh
Potential Energy	-4095.19133158	Eh
Kinetic Energy	2044.52950117	Eh
Virial Ratio	2.00299938
Dispersion correction	-0.022579903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.45146	-2.58543	0.86603
y	37.65405	-36.86407	0.78997
z	24.62324	-22.62188	2.00136
μ [Debye]			5.89539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66183041	Eh
Final Single Point Energy	-2050.68441031
Nuclear Repulsion	2642.75809133	Eh
Dispersion correction	-0.022579903	Eh

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