Cypermethrin_beta_CONF42_gas

Title:	Cypermethrin_beta_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457117
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_CONF42_gas
Cl	-1.824835	0.424647	-0.294725
Cl	-4.564964	-0.124159	-1.019715
O	1.590696	-2.102876	-0.732670
O	1.157264	-2.116103	1.462460
O	1.321638	2.947155	-1.001494
N	4.294307	-2.045972	-2.631872
C	-1.297736	-3.866304	0.576653
C	-1.744824	-2.457777	0.766492
C	-0.544056	-2.737921	-0.110471
C	-0.695576	-4.600325	1.749274
C	-2.083624	-4.762439	-0.350437
C	-2.987058	-1.942883	0.149870
C	0.788841	-2.293575	0.334946
C	-3.107835	-0.711875	-0.328703
C	2.899372	-1.636155	-0.460208
C	2.937929	-0.172391	-0.085552
C	3.664252	-1.869133	-1.688083
C	2.086310	0.730242	-0.708370
C	3.841903	0.266159	0.868191
C	2.149384	2.069401	-0.364641
C	3.906221	1.613153	1.192262
C	3.059375	2.521526	0.581708
C	0.276292	3.491375	-0.315601
C	-0.148282	3.035375	0.925751
C	-0.385511	4.540727	-0.943339
C	-1.240012	3.642053	1.532988
C	-1.472100	5.131503	-0.324129
C	-1.905819	4.688603	0.918731
H	-1.492884	-2.016905	1.727943
H	-0.704515	-2.665182	-1.179800
H	0.015526	-5.356279	1.412301
H	-1.485397	-5.114955	2.298883
H	-0.181498	-3.942417	2.444968
H	-1.452044	-5.569097	-0.724408
H	-2.480464	-4.229257	-1.214412
H	-2.923874	-5.219423	0.175720
H	-3.855459	-2.588591	0.102967
H	3.361046	-2.225053	0.340109
H	1.372089	0.408572	-1.456037
H	4.495752	-0.440579	1.363077
H	4.615773	1.955457	1.933064
H	3.098434	3.573141	0.834334
H	0.351888	2.214171	1.421870
H	-0.044231	4.881659	-1.911926
H	-1.570407	3.280232	2.497622
H	-1.983579	5.947202	-0.817842
H	-2.755568	5.153584	1.399196

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	1.714330
Cl2	C14	1.716430
O3	C13	1.348756
O3	C15	1.415873
O4	C13	1.199383
O5	C20	1.364257
O5	C23	1.363588
N6	C17	1.148468
C7	C10	1.508782
C7	C8	1.489924
C7	C9	1.520993
C7	C11	1.510024
C8	H29	1.087304
C8	C9	1.513073
C8	C12	1.479353
C9	H30	1.083745
C9	C13	1.473925
C10	H33	1.086789
C10	H32	1.091206
C10	H31	1.091184
C11	H34	1.090617
C11	H35	1.090054
C11	H36	1.091648
C12	C14	1.326273
C12	H37	1.083171
C15	C16	1.511443
C15	C17	1.465264
C15	H38	1.095651
C16	C19	1.385323
C16	C18	1.388490
C18	H39	1.082862
C18	C20	1.384007
C19	H40	1.082548
C19	C21	1.386922
C20	C22	1.388552
C21	C22	1.383859
C21	H41	1.081399
C22	H42	1.082238
C23	C24	1.388940
C23	C25	1.390388
C24	H43	1.081980
C24	C26	1.388765
C25	C27	1.383153
C25	H44	1.082066
C26	C28	1.384152
C26	H45	1.081940
C27	H46	1.082002
C27	C28	1.388875
C28	H47	1.081262

Total SCF energy

	Value	Units
Total Energy	-2050.65827571	Eh
Nuclear Repulsion	2898.85670241	Eh
Electronic Energy	-4949.51497811	Eh
One Electron Energy	-8573.23421048	Eh
Two Electron Energy	3623.71923236	Eh
Potential Energy	-4095.21483071	Eh
Kinetic Energy	2044.55655501	Eh
Virial Ratio	2.00298437
Dispersion correction	-0.027073489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.58824	-6.58671	-0.99847
y	-11.85979	11.48122	-0.37857
z	12.83083	-11.49923	1.33159
μ [Debye]			4.33850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65827571	Eh
Final Single Point Energy	-2050.68534919
Nuclear Repulsion	2898.85670241	Eh
Dispersion correction	-0.027073489	Eh

Report data

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