Cypermethrin_beta_CONF239_gas

Title:	Cypermethrin_beta_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457063
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_CONF239_gas
Cl	-3.608182	-3.363757	2.565672
Cl	-5.598188	-2.540106	0.645629
O	1.229676	-1.406013	-1.205771
O	1.113187	-2.438276	0.778780
O	0.998084	3.845872	-0.971313
N	3.851624	-0.461437	-2.991414
C	-0.921664	-4.233789	-0.838005
C	-1.636231	-3.326602	0.120459
C	-0.622388	-2.746675	-0.841748
C	0.073320	-5.217799	-0.271513
C	-1.648162	-4.762980	-2.051955
C	-3.053955	-2.978935	-0.040100
C	0.641866	-2.207527	-0.301097
C	-3.957701	-2.965581	0.931952
C	2.446741	-0.778455	-0.811971
C	2.180957	0.534408	-0.119752
C	3.221302	-0.602335	-2.041839
C	1.745586	1.630470	-0.854042
C	2.339500	0.630714	1.255272
C	1.468735	2.824355	-0.207732
C	2.062944	1.832246	1.890665
C	1.626939	2.931092	1.170678
C	1.373513	5.130868	-0.695416
C	2.694920	5.468089	-0.430210
C	0.391247	6.108126	-0.743976
C	3.023283	6.795595	-0.204683
C	0.736231	7.433560	-0.527434
C	2.049381	7.782814	-0.250908
H	-1.288219	-3.392278	1.145015
H	-1.008107	-2.203433	-1.697264
H	0.850577	-5.446021	-1.003533
H	-0.436354	-6.152017	-0.030403
H	0.556350	-4.861303	0.634855
H	-0.931594	-5.075267	-2.812929
H	-2.308292	-4.029382	-2.513303
H	-2.253499	-5.631236	-1.786619
H	-3.406253	-2.704953	-1.026889
H	3.018266	-1.435345	-0.149435
H	1.626491	1.572936	-1.929569
H	2.662885	-0.228065	1.827961
H	2.180276	1.913036	2.963077
H	1.407590	3.861867	1.677362
H	3.462359	4.704793	-0.406809
H	-0.631697	5.826987	-0.956831
H	4.052698	7.058411	0.000090
H	-0.030736	8.195524	-0.569292
H	2.313823	8.817109	-0.077964

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	1.717483
Cl2	C14	1.718781
O3	C15	1.424835
O3	C13	1.344016
O4	C13	1.200634
O5	C23	1.366851
O5	C20	1.359436
N6	C17	1.148412
C7	C8	1.500749
C7	C10	1.509696
C7	C11	1.510469
C7	C9	1.516934
C8	C12	1.468534
C8	C9	1.513286
C8	H29	1.084039
C9	H30	1.084342
C9	C13	1.476930
C10	H32	1.091176
C10	H33	1.087157
C10	H31	1.091818
C11	H34	1.090905
C11	H35	1.089394
C11	H36	1.091194
C12	C14	1.327336
C12	H37	1.083020
C15	H38	1.094120
C15	C16	1.507786
C15	C17	1.464083
C16	C19	1.387480
C16	C18	1.389274
C18	H39	1.083629
C18	C20	1.385541
C19	C21	1.387042
C19	H40	1.081689
C20	C22	1.391559
C21	H41	1.081832
C21	C22	1.384176
C22	H42	1.082213
C23	C24	1.389305
C23	C25	1.386448
C24	C26	1.385986
C24	H43	1.082650
C25	H44	1.082017
C25	C27	1.386607
C26	H45	1.081989
C26	C28	1.387524
C27	H46	1.081933
C27	C28	1.386653
C28	H47	1.081483

Total SCF energy

	Value	Units
Total Energy	-2050.66197423	Eh
Nuclear Repulsion	2657.05326422	Eh
Electronic Energy	-4707.71523844	Eh
One Electron Energy	-8089.43906240	Eh
Two Electron Energy	3381.72382395	Eh
Potential Energy	-4095.19465452	Eh
Kinetic Energy	2044.53268030	Eh
Virial Ratio	2.00299789
Dispersion correction	-0.022541920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.16902	-22.53278	-0.36376
y	8.05687	-7.88158	0.17528
z	-9.63729	10.21439	0.57711
μ [Debye]			1.79030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66197423	Eh
Final Single Point Energy	-2050.68451615
Nuclear Repulsion	2657.05326422	Eh
Dispersion correction	-0.022541920	Eh

Report data

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