Cypermethrin_zeta_CONF100_gas

Title:	Cypermethrin_zeta_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421292
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF100_gas
Cl	-2.089480	0.019176	0.976707
Cl	-4.693505	0.775397	-0.010181
O	1.537309	1.446433	0.188011
O	1.414364	2.557754	2.128911
O	0.666919	-3.328988	-0.923067
N	4.712550	2.446300	-0.117263
C	-0.408127	3.701106	-0.732315
C	-0.995636	2.328781	-0.706108
C	-0.310183	2.859439	0.530093
C	0.811791	3.955304	-1.585390
C	-1.327493	4.894735	-0.637535
C	-2.454673	2.084828	-0.683501
C	0.953344	2.302779	1.053739
C	-3.006476	1.093784	0.003877
C	2.759445	0.847704	0.570695
C	2.853863	-0.517492	-0.078054
C	3.859216	1.738228	0.182103
C	1.696071	-1.276467	-0.200032
C	4.075403	-1.035809	-0.484184
C	1.769526	-2.558189	-0.728453
C	4.131859	-2.315818	-1.015943
C	2.988000	-3.083747	-1.138140
C	-0.366263	-3.309172	-0.028830
C	-0.158973	-3.294275	1.345045
C	-1.651471	-3.370940	-0.546575
C	-1.253034	-3.336016	2.196129
C	-2.734605	-3.424520	0.316196
C	-2.542369	-3.403179	1.689125
H	-0.435169	1.577209	-1.254905
H	-0.954572	3.189106	1.337111
H	1.438302	4.733372	-1.146954
H	0.503713	4.298588	-2.574218
H	1.428233	3.071163	-1.728212
H	-1.698095	5.174419	-1.625639
H	-0.794429	5.754467	-0.229790
H	-2.190602	4.710426	0.002696
H	-3.106267	2.710429	-1.281894
H	2.800380	0.740419	1.660389
H	0.737368	-0.873786	0.099797
H	4.981583	-0.450331	-0.400668
H	5.082472	-2.719417	-1.337288
H	3.027541	-4.082279	-1.552437
H	0.843914	-3.260449	1.751066
H	-1.793790	-3.382582	-1.619062
H	-1.090783	-3.325161	3.265862
H	-3.735810	-3.471565	-0.090684
H	-3.390196	-3.435267	2.359440

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	1.715244
Cl2	C14	1.716868
O3	C15	1.413697
O3	C13	1.350492
O4	C13	1.197308
O5	C20	1.359319
O5	C23	1.366571
N6	C17	1.148549
C7	C8	1.493027
C7	C9	1.520418
C7	C11	1.509625
C7	C10	1.510150
C8	C12	1.479464
C8	H29	1.086353
C8	C9	1.509847
C9	H30	1.084064
C9	C13	1.476677
C10	H33	1.087246
C10	H32	1.091117
C10	H31	1.090932
C11	H36	1.090331
C11	H35	1.090666
C11	H34	1.091750
C12	C14	1.326327
C12	H37	1.083525
C15	C17	1.467492
C15	H38	1.095728
C15	C16	1.514447
C16	C18	1.389750
C16	C19	1.387715
C18	C20	1.388321
C18	H39	1.082202
C19	H40	1.082091
C19	C21	1.387220
C20	C22	1.388789
C21	H41	1.081582
C21	C22	1.383134
C22	H42	1.081791
C23	C24	1.389505
C23	C25	1.386952
C24	H43	1.082488
C24	C26	1.386743
C25	C27	1.385794
C25	H44	1.081951
C26	H45	1.082022
C26	C28	1.387065
C27	C28	1.386486
C27	H46	1.081747
C28	H47	1.081278

Total SCF energy

	Value	Units
Total Energy	-2050.65660592	Eh
Nuclear Repulsion	2929.07756069	Eh
Electronic Energy	-4979.73416661	Eh
One Electron Energy	-8633.39104912	Eh
Two Electron Energy	3653.65688250	Eh
Potential Energy	-4095.19409757	Eh
Kinetic Energy	2044.53749164	Eh
Virial Ratio	2.00299291
Dispersion correction	-0.028471184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.11984	-12.25401	-1.13417
y	8.40623	-8.89445	-0.48822
z	-6.91923	6.41398	-0.50526
μ [Debye]			3.39115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65660592	Eh
Final Single Point Energy	-2050.68507711
Nuclear Repulsion	2929.07756069	Eh
Dispersion correction	-0.028471184	Eh

Report data

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