Cypermethrin_beta_CONF257_gas

Title:	Cypermethrin_beta_CONF257_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457070
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_CONF257_gas
Cl	-2.274787	-0.930852	-1.319258
Cl	-4.566272	-2.316865	-2.413282
O	1.476728	-2.153374	-0.509977
O	0.565543	-2.048019	1.529497
O	1.185602	3.169441	1.811201
N	4.371727	-1.236507	-1.816819
C	-0.983101	-4.627704	0.619446
C	-1.823363	-3.420800	0.384118
C	-0.406450	-3.452850	-0.151352
C	-0.525698	-4.930986	2.024888
C	-1.242641	-5.865389	-0.206495
C	-2.955703	-3.402124	-0.567168
C	0.562983	-2.498254	0.417464
C	-3.233430	-2.354476	-1.332403
C	2.360193	-1.100739	-0.154418
C	1.686835	0.247479	-0.257070
C	3.481370	-1.192133	-1.092671
C	1.736232	1.123816	0.813056
C	1.029826	0.603649	-1.429044
C	1.132939	2.370740	0.712349
C	0.420334	1.843595	-1.512999
C	0.466056	2.733720	-0.450511
C	1.284976	4.524687	1.660741
C	2.201987	5.097716	0.788032
C	0.473450	5.319581	2.455348
C	2.293992	6.478430	0.713196
C	0.583218	6.699911	2.377270
C	1.487464	7.284769	1.503799
H	-1.946204	-2.769896	1.246345
H	-0.302593	-3.610665	-1.218476
H	0.416156	-5.481857	2.015480
H	-1.268154	-5.556865	2.522817
H	-0.385087	-4.037648	2.627520
H	-2.035434	-6.466787	0.242486
H	-0.346797	-6.485517	-0.255859
H	-1.539119	-5.633575	-1.229845
H	-3.610735	-4.262919	-0.629888
H	2.752991	-1.245096	0.857285
H	2.232451	0.847187	1.734887
H	0.995377	-0.076537	-2.270032
H	-0.098642	2.127264	-2.418697
H	-0.016239	3.699149	-0.529232
H	2.842148	4.474142	0.176950
H	-0.231620	4.854325	3.131493
H	3.009100	6.925284	0.035238
H	-0.048663	7.319641	2.999572
H	1.567288	8.361507	1.441855

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	1.716355
Cl2	C14	1.716445
O3	C13	1.346855
O3	C15	1.419497
O4	C13	1.199723
O5	C23	1.367189
O5	C20	1.359475
N6	C17	1.148519
C7	C9	1.518861
C7	C10	1.508796
C7	C11	1.510432
C7	C8	1.489307
C8	C9	1.515057
C8	C12	1.479016
C8	H29	1.087291
C9	H30	1.083718
C9	C13	1.474654
C10	H33	1.086733
C10	H31	1.091163
C10	H32	1.091283
C11	H34	1.091689
C11	H35	1.090657
C11	H36	1.090359
C12	C14	1.326757
C12	H37	1.083498
C15	C16	1.510510
C15	H38	1.094839
C15	C17	1.464824
C16	C18	1.384043
C16	C19	1.389979
C18	C20	1.388857
C18	H39	1.082834
C19	H40	1.082174
C19	C21	1.384195
C20	C22	1.388788
C21	C22	1.386829
C21	H41	1.081708
C22	H42	1.082062
C23	C25	1.386301
C23	C24	1.389566
C24	C26	1.385798
C24	H43	1.082623
C25	C27	1.386887
C25	H44	1.082016
C26	H45	1.081982
C26	C28	1.387704
C27	C28	1.386604
C27	H46	1.081942
C28	H47	1.081468

Total SCF energy

	Value	Units
Total Energy	-2050.65944509	Eh
Nuclear Repulsion	2771.08644772	Eh
Electronic Energy	-4821.74589280	Eh
One Electron Energy	-8317.70336691	Eh
Two Electron Energy	3495.95747411	Eh
Potential Energy	-4095.20192167	Eh
Kinetic Energy	2044.54247659	Eh
Virial Ratio	2.00299185
Dispersion correction	-0.025167511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.37894	-12.57172	-1.19279
y	-1.58640	1.45620	-0.13019
z	15.38667	-14.91841	0.46826
μ [Debye]			3.27385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65944509	Eh
Final Single Point Energy	-2050.6846126
Nuclear Repulsion	2771.08644772	Eh
Dispersion correction	-0.025167511	Eh

Report data

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