Cypermethrin_beta_CONF28_gas

Title:	Cypermethrin_beta_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457078
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_CONF28_gas
Cl	-3.285152	-0.291697	2.455663
Cl	-4.785756	0.543855	0.139323
O	1.781999	-1.682866	-1.061978
O	1.321892	-2.118211	1.084769
O	2.078641	3.345774	-0.352946
N	4.506051	-1.655448	-2.933696
C	-1.305245	-3.327922	-0.170593
C	-1.588030	-1.969341	0.399339
C	-0.426429	-2.155684	-0.557634
C	-0.799637	-4.393800	0.771157
C	-2.186733	-3.881158	-1.265728
C	-2.728994	-1.154356	-0.034871
C	0.950893	-1.995358	-0.048353
C	-3.499901	-0.418429	0.755430
C	3.134804	-1.437229	-0.719750
C	3.345077	-0.070833	-0.106946
C	3.886281	-1.561295	-1.971477
C	2.579419	1.004942	-0.529328
C	4.332302	0.100528	0.851980
C	2.794113	2.255873	0.034257
C	4.557487	1.360057	1.383885
C	3.786501	2.439775	0.986869
C	0.725173	3.231804	-0.514954
C	-0.065506	2.538276	0.393263
C	0.151563	3.883472	-1.595918
C	-1.438370	2.503461	0.209168
C	-1.224650	3.843428	-1.764521
C	-2.024965	3.150221	-0.869037
H	-1.295721	-1.847252	1.436110
H	-0.570116	-1.790226	-1.568181
H	-0.170515	-5.110738	0.240612
H	-1.646268	-4.942726	1.186095
H	-0.224850	-3.993250	1.602064
H	-1.662758	-4.669529	-1.807580
H	-2.485710	-3.132470	-1.998061
H	-3.094700	-4.313976	-0.843378
H	-2.964271	-1.126889	-1.091458
H	3.504119	-2.203050	-0.028919
H	1.817198	0.878786	-1.288116
H	4.920700	-0.744026	1.187201
H	5.325871	1.499248	2.132123
H	3.943751	3.422657	1.410573
H	0.380542	2.037785	1.243305
H	0.782073	4.420814	-2.291974
H	-2.052251	1.977308	0.926725
H	-1.670164	4.354496	-2.607778
H	-3.097404	3.115915	-1.003227

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	1.718421
Cl2	C14	1.720175
O3	C15	1.416876
O3	C13	1.347525
O4	C13	1.198624
O5	C20	1.360041
O5	C23	1.367886
N6	C17	1.148410
C7	C8	1.500177
C7	C10	1.509513
C7	C11	1.510765
C7	C9	1.515342
C8	H29	1.084087
C8	C9	1.516522
C8	C12	1.467834
C9	H30	1.084164
C9	C13	1.477189
C10	H31	1.091454
C10	H33	1.086843
C10	H32	1.090998
C11	H34	1.090726
C11	H35	1.089143
C11	H36	1.090924
C12	C14	1.326824
C12	H37	1.082814
C15	C16	1.512211
C15	C17	1.465241
C15	H38	1.095501
C16	C18	1.386337
C16	C19	1.386909
C18	C20	1.388722
C18	H39	1.082892
C19	H40	1.082523
C19	C21	1.385657
C20	C22	1.387849
C21	H41	1.081503
C21	C22	1.384858
C22	H42	1.081809
C23	C24	1.389609
C23	C25	1.386428
C24	H43	1.082599
C24	C26	1.385590
C25	H44	1.082023
C25	C27	1.387081
C26	H45	1.081006
C26	C28	1.387414
C27	C28	1.386698
C27	H46	1.082015
C28	H47	1.081346

Total SCF energy

	Value	Units
Total Energy	-2050.66106986	Eh
Nuclear Repulsion	2874.50835646	Eh
Electronic Energy	-4925.16942632	Eh
One Electron Energy	-8524.03388887	Eh
Two Electron Energy	3598.86446256	Eh
Potential Energy	-4095.19438350	Eh
Kinetic Energy	2044.53331364	Eh
Virial Ratio	2.00299714
Dispersion correction	-0.026993969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.13399	-11.03701	-0.90302
y	-12.26560	11.77305	-0.49255
z	-6.10826	6.62511	0.51685
μ [Debye]			2.92604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66106986	Eh
Final Single Point Energy	-2050.68806383
Nuclear Repulsion	2874.50835646	Eh
Dispersion correction	-0.026993969	Eh

Report data

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