Cypermethrin_zeta_CONF90_gas

Title:	Cypermethrin_zeta_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458035
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_zeta_CONF90_gas
Cl	-1.128705	6.031578	-0.448981
Cl	-3.670871	5.628053	-1.749276
O	0.668523	0.030380	-1.208454
O	1.497931	1.728143	-0.011172
O	1.376552	-3.998618	2.034433
N	1.912339	-2.138733	-3.376363
C	-1.466443	1.825992	1.050231
C	-1.218950	2.934698	0.070769
C	-0.869536	1.510293	-0.308018
C	-0.613671	1.784485	2.295045
C	-2.872563	1.326247	1.282562
C	-2.305872	3.617389	-0.640479
C	0.552310	1.145671	-0.464083
C	-2.352299	4.916994	-0.906949
C	1.983611	-0.489591	-1.350857
C	2.436358	-1.223803	-0.111618
C	1.926242	-1.402618	-2.494978
C	1.662271	-2.275682	0.364865
C	3.600843	-0.850013	0.536826
C	2.078737	-2.972918	1.489247
C	4.002267	-1.549723	1.666486
C	3.253527	-2.609978	2.141590
C	0.502709	-4.722984	1.269184
C	0.893552	-5.303932	0.069430
C	-0.780486	-4.906268	1.759147
C	-0.018915	-6.064884	-0.643552
C	-1.679937	-5.681416	1.042064
C	-1.306695	-6.256453	-0.162657
H	-0.358997	3.552586	0.302021
H	-1.537629	1.006880	-0.997771
H	-0.491297	0.758640	2.647222
H	-1.103639	2.351287	3.088257
H	0.376586	2.207680	2.147988
H	-3.399402	1.977946	1.981105
H	-2.848284	0.324770	1.714016
H	-3.466798	1.268759	0.371292
H	-3.143124	3.025830	-0.989445
H	2.693156	0.309200	-1.589436
H	0.747656	-2.550929	-0.146014
H	4.185873	-0.016222	0.172372
H	4.910678	-1.266352	2.180494
H	3.566571	-3.162149	3.017690
H	1.898511	-5.163441	-0.307769
H	-1.063516	-4.450694	2.698762
H	0.282898	-6.512491	-1.580892
H	-2.680331	-5.828145	1.426738
H	-2.012794	-6.853914	-0.722919

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	1.717328
Cl2	C14	1.718648
O3	C13	1.345908
O3	C15	1.421304
O4	C13	1.199417
O5	C20	1.357333
O5	C23	1.368910
N6	C17	1.148433
C7	C9	1.516840
C7	C8	1.499943
C7	C10	1.509472
C7	C11	1.510264
C8	C9	1.514760
C8	H29	1.083874
C8	C12	1.467426
C9	H30	1.084220
C9	C13	1.476127
C10	H32	1.091109
C10	H31	1.091495
C10	H33	1.086889
C11	H35	1.090733
C11	H36	1.089419
C11	H34	1.090978
C12	C14	1.327454
C12	H37	1.082917
C15	C16	1.509888
C15	C17	1.464897
C15	H38	1.094733
C16	C19	1.384277
C16	C18	1.390214
C18	C20	1.387017
C18	H39	1.083180
C19	C21	1.388116
C19	H40	1.081801
C20	C22	1.391908
C21	H41	1.081533
C21	C22	1.382200
C22	H42	1.081869
C23	C24	1.389125
C23	C25	1.385729
C24	C26	1.385636
C24	H43	1.082571
C25	H44	1.081910
C25	C27	1.387110
C26	H45	1.081688
C26	C28	1.387925
C27	C28	1.386120
C27	H46	1.081800
C28	H47	1.081401

Total SCF energy

	Value	Units
Total Energy	-2050.66142065	Eh
Nuclear Repulsion	2724.98098029	Eh
Electronic Energy	-4775.64240094	Eh
One Electron Energy	-8225.27197723	Eh
Two Electron Energy	3449.62957629	Eh
Potential Energy	-4095.20384218	Eh
Kinetic Energy	2044.54242153	Eh
Virial Ratio	2.00299285
Dispersion correction	-0.023658014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31755	-3.82633	-0.50878
y	-33.58017	33.23892	-0.34125
z	17.44547	-16.24677	1.19870
μ [Debye]			3.42170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66142065	Eh
Final Single Point Energy	-2050.68507866
Nuclear Repulsion	2724.98098029	Eh
Dispersion correction	-0.023658014	Eh

Report data

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