Cypermethrin_CONF205_gas

Title:	Cypermethrin_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456654
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_CONF205_gas
Cl	-0.818565	-6.102132	1.222533
Cl	-3.591381	-5.605528	1.845655
O	0.515803	0.108122	1.023839
O	1.712595	-1.694618	0.452368
O	1.884044	4.070449	-2.225489
N	0.998295	2.552100	3.192958
C	-0.869644	-2.388270	-1.196223
C	-0.839408	-3.178452	0.078243
C	-0.659961	-1.673638	0.123863
C	0.271966	-2.571332	-2.166062
C	-2.189445	-2.130114	-1.883765
C	-2.046186	-3.772313	0.666475
C	0.654245	-1.133590	0.527603
C	-2.130590	-4.995313	1.175774
C	1.712715	0.769474	1.421012
C	2.408719	1.415139	0.248784
C	1.300018	1.763747	2.414397
C	1.780226	2.459399	-0.423200
C	3.646375	0.950675	-0.160899
C	2.414528	3.051061	-1.504840
C	4.269618	1.550668	-1.247575
C	3.664705	2.595525	-1.917710
C	0.728602	4.671574	-1.796596
C	0.753702	5.549030	-0.722410
C	-0.448498	4.416074	-2.480281
C	-0.419382	6.176199	-0.333134
C	-1.615028	5.056077	-2.086721
C	-1.604542	5.933068	-1.012985
H	0.075705	-3.737696	0.235975
H	-1.505926	-1.090976	0.470813
H	0.436906	-1.661316	-2.745585
H	0.025613	-3.370345	-2.867012
H	1.207786	-2.832848	-1.679579
H	-2.103717	-1.274416	-2.554739
H	-3.002103	-1.916696	-1.190522
H	-2.483146	-2.994496	-2.481152
H	-2.948960	-3.175019	0.699224
H	2.393729	0.067618	1.912344
H	0.809955	2.809729	-0.092946
H	4.117869	0.124639	0.354095
H	5.237958	1.197573	-1.575504
H	4.148228	3.068078	-2.762571
H	1.681610	5.737729	-0.197941
H	-0.444661	3.730118	-3.317265
H	-0.404954	6.858823	0.505816
H	-2.535512	4.864906	-2.622049
H	-2.516249	6.427687	-0.706733

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	1.717162
Cl2	C14	1.719015
O3	C13	1.344346
O3	C15	1.423984
O4	C13	1.200216
O5	C20	1.356429
O5	C23	1.371257
N6	C17	1.148344
C7	C10	1.509097
C7	C8	1.499855
C7	C11	1.510375
C7	C9	1.515682
C8	H29	1.084004
C8	C12	1.467992
C8	C9	1.516162
C9	H30	1.084217
C9	C13	1.477090
C10	H31	1.091412
C10	H33	1.086653
C10	H32	1.091074
C11	H35	1.089287
C11	H36	1.091003
C11	H34	1.090768
C12	C14	1.327493
C12	H37	1.082974
C15	H38	1.094435
C15	C16	1.508451
C15	C17	1.464825
C16	C19	1.383965
C16	C18	1.391778
C18	H39	1.083155
C18	C20	1.386488
C19	C21	1.388988
C19	H40	1.081601
C20	C22	1.393168
C21	C22	1.380843
C21	H41	1.081617
C22	H42	1.082077
C23	C24	1.387240
C23	C25	1.385016
C24	H43	1.082446
C24	C26	1.386002
C25	C27	1.387547
C25	H44	1.082170
C26	C28	1.387773
C26	H45	1.081675
C27	C28	1.386410
C27	H46	1.081856
C28	H47	1.081503

Total SCF energy

	Value	Units
Total Energy	-2050.66202563	Eh
Nuclear Repulsion	2712.68042397	Eh
Electronic Energy	-4763.34244961	Eh
One Electron Energy	-8200.73668991	Eh
Two Electron Energy	3437.39424030	Eh
Potential Energy	-4095.20276675	Eh
Kinetic Energy	2044.54074112	Eh
Virial Ratio	2.00299397
Dispersion correction	-0.023373019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02765	-6.31952	-0.29187
y	28.97964	-28.83436	0.14528
z	-22.47754	21.04572	-1.43182
μ [Debye]			3.73254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66202563	Eh
Final Single Point Energy	-2050.68539865
Nuclear Repulsion	2712.68042397	Eh
Dispersion correction	-0.023373019	Eh

Report data

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