Cypermethrin_beta_CONF133_gas

Title:	Cypermethrin_beta_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457023
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_CONF133_gas
Cl	-2.872869	-2.187460	3.355600
Cl	-4.977564	-0.952133	1.818257
O	1.261812	-1.272689	-1.346307
O	1.476522	-2.536469	0.486766
O	1.515438	3.616952	0.582122
N	3.379057	0.028582	-3.531421
C	-1.243468	-3.769913	-0.447200
C	-1.516548	-2.697237	0.564429
C	-0.636673	-2.394222	-0.635158
C	-0.393203	-4.941769	-0.019716
C	-2.321853	-4.157309	-1.432164
C	-2.818141	-2.026052	0.669446
C	0.793747	-2.109764	-0.402698
C	-3.461254	-1.761769	1.800086
C	2.609199	-0.842387	-1.191090
C	2.740415	0.238853	-0.146124
C	3.022335	-0.356662	-2.509966
C	2.049839	1.434390	-0.315569
C	3.522316	0.023979	0.975284
C	2.165138	2.427733	0.645653
C	3.626371	1.024693	1.931816
C	2.957311	2.222348	1.772250
C	0.983832	4.053799	-0.601848
C	1.787871	4.282337	-1.710766
C	-0.375729	4.316503	-0.645656
C	1.215093	4.774334	-2.872698
C	-0.934851	4.820231	-1.811006
C	-0.145035	5.045656	-2.927825
H	-0.974286	-2.810566	1.496259
H	-1.084120	-1.796860	-1.421437
H	0.147682	-5.358256	-0.871360
H	-1.036073	-5.728113	0.379007
H	0.332915	-4.684738	0.746194
H	-3.037993	-4.835020	-0.965156
H	-1.883963	-4.673392	-2.287530
H	-2.878519	-3.305384	-1.820696
H	-3.302620	-1.705403	-0.244494
H	3.254811	-1.686735	-0.929069
H	1.432464	1.584975	-1.192743
H	4.036407	-0.917972	1.110234
H	4.234806	0.867559	2.812080
H	3.036204	3.006098	2.514045
H	2.850328	4.079012	-1.667264
H	-0.984148	4.135545	0.230644
H	1.839170	4.949096	-3.738797
H	-1.995451	5.031300	-1.844195
H	-0.584974	5.433680	-3.836429

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	1.716693
Cl2	C14	1.719022
O3	C13	1.345428
O3	C15	1.422921
O4	C13	1.199752
O5	C23	1.369389
O5	C20	1.356609
N6	C17	1.148492
C7	C9	1.515274
C7	C8	1.499533
C7	C10	1.509616
C7	C11	1.511008
C8	C9	1.518225
C8	H29	1.084066
C8	C12	1.468217
C9	H30	1.084106
C9	C13	1.476840
C10	H33	1.086246
C10	H32	1.091146
C10	H31	1.091474
C11	H35	1.090752
C11	H36	1.089316
C11	H34	1.090984
C12	H37	1.082969
C12	C14	1.327323
C15	C17	1.464938
C15	H38	1.094712
C15	C16	1.509388
C16	C19	1.383870
C16	C18	1.391012
C18	C20	1.387073
C18	H39	1.083172
C19	C21	1.388240
C19	H40	1.081560
C20	C22	1.392459
C21	C22	1.381116
C21	H41	1.081549
C22	H42	1.082011
C23	C24	1.388671
C23	C25	1.385402
C24	H43	1.082612
C24	C26	1.385721
C25	H44	1.082045
C25	C27	1.387227
C26	H45	1.081731
C26	C28	1.388021
C27	C28	1.386330
C27	H46	1.081908
C28	H47	1.081513

Total SCF energy

	Value	Units
Total Energy	-2050.66142155	Eh
Nuclear Repulsion	2753.14496947	Eh
Electronic Energy	-4803.80639103	Eh
One Electron Energy	-8281.76835060	Eh
Two Electron Energy	3477.96195958	Eh
Potential Energy	-4095.19734157	Eh
Kinetic Energy	2044.53592001	Eh
Virial Ratio	2.00299604
Dispersion correction	-0.023269671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.65871	-14.20148	-0.54278
y	-3.42577	3.01903	-0.40674
z	-18.00742	18.12406	0.11664
μ [Debye]			1.74933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66142155	Eh
Final Single Point Energy	-2050.68469123
Nuclear Repulsion	2753.14496947	Eh
Dispersion correction	-0.023269671	Eh

Report data

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