Cypermethrin_beta_CONF249_gas

Title:	Cypermethrin_beta_CONF249_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457067
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_CONF249_gas
Cl	-3.535298	-1.361753	-2.370390
Cl	-4.728468	-3.912287	-1.748874
O	1.123280	-1.108849	-0.617326
O	2.087796	-2.834618	0.430532
O	2.400595	3.588028	1.616596
N	2.064899	0.720187	-3.200460
C	-1.185379	-1.726308	1.372714
C	-1.526898	-2.046528	-0.055352
C	-0.263016	-2.611073	0.558531
C	-0.800997	-0.303874	1.702353
C	-1.925501	-2.406738	2.499647
C	-2.611744	-2.968411	-0.418101
C	1.100157	-2.220013	0.137789
C	-3.500551	-2.766526	-1.383546
C	2.406026	-0.597364	-0.971449
C	2.956759	0.289618	0.118162
C	2.203260	0.137382	-2.220949
C	2.397603	1.545806	0.327675
C	3.982313	-0.171689	0.928485
C	2.871185	2.340329	1.361524
C	4.457158	0.639823	1.949658
C	3.905729	1.887250	2.174334
C	1.149111	3.937430	1.183726
C	1.027626	5.004644	0.309564
C	0.025473	3.264912	1.645189
C	-0.234960	5.404635	-0.104101
C	-1.228958	3.665463	1.214697
C	-1.364562	4.734666	0.340184
H	-1.377279	-1.225886	-0.746225
H	-0.289010	-3.658026	0.840232
H	-0.064667	-0.276990	2.508408
H	-1.684366	0.241115	2.040033
H	-0.389878	0.239220	0.855451
H	-2.874782	-1.904806	2.693128
H	-1.334581	-2.367609	3.415812
H	-2.141212	-3.455598	2.300445
H	-2.699508	-3.897390	0.131520
H	3.101848	-1.417691	-1.170084
H	1.611146	1.907491	-0.324139
H	4.400960	-1.156392	0.771826
H	5.260569	0.290791	2.584092
H	4.270900	2.521192	2.971507
H	1.915424	5.516042	-0.038081
H	0.132410	2.439373	2.337555
H	-0.331917	6.239361	-0.785373
H	-2.106232	3.141280	1.570262
H	-2.346510	5.044720	0.009838

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	1.717107
Cl2	C14	1.718724
O3	C13	1.343659
O3	C15	1.425643
O4	C13	1.199528
O5	C20	1.357671
O5	C23	1.369551
N6	C17	1.148149
C7	C10	1.509877
C7	C9	1.515406
C7	C11	1.510213
C7	C8	1.502847
C8	C9	1.514253
C8	C12	1.469131
C8	H29	1.083118
C9	H30	1.084501
C9	C13	1.479254
C10	H31	1.092076
C10	H33	1.086836
C10	H32	1.091504
C11	H35	1.090906
C11	H34	1.091103
C11	H36	1.089183
C12	H37	1.082953
C12	C14	1.327712
C15	C16	1.509071
C15	H38	1.093874
C15	C17	1.463631
C16	C19	1.386069
C16	C18	1.390884
C18	C20	1.387224
C18	H39	1.083601
C19	H40	1.081410
C19	C21	1.388101
C20	C22	1.391482
C21	H41	1.081572
C21	C22	1.382254
C22	H42	1.081997
C23	C24	1.384869
C23	C25	1.388449
C24	H43	1.081929
C24	C26	1.387528
C25	H44	1.082738
C25	C27	1.385410
C26	C28	1.386452
C26	H45	1.081804
C27	C28	1.387932
C27	H46	1.082037
C28	H47	1.081427

Total SCF energy

	Value	Units
Total Energy	-2050.65850001	Eh
Nuclear Repulsion	2819.18954984	Eh
Electronic Energy	-4869.84804985	Eh
One Electron Energy	-8413.40540496	Eh
Two Electron Energy	3543.55735511	Eh
Potential Energy	-4095.19691110	Eh
Kinetic Energy	2044.53841109	Eh
Virial Ratio	2.00299338
Dispersion correction	-0.026645725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23170	-14.50695	-0.27525
y	14.56066	-14.51665	0.04401
z	25.90939	-24.23338	1.67601
μ [Debye]			4.31860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65850001	Eh
Final Single Point Energy	-2050.68514574
Nuclear Repulsion	2819.18954984	Eh
Dispersion correction	-0.026645725	Eh

Report data

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