Permethrin_cis_CONF66_gas

Title:	Permethrin_cis_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461080
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF66_gas
Cl	-0.852759	0.235216	1.297970
Cl	-2.483539	-1.241376	-0.575816
O	1.028845	3.158634	-0.302987
O	-0.414828	2.214168	-1.729234
O	1.573813	-2.347681	-1.218112
C	-2.569736	3.967352	-0.342334
C	-2.490125	2.701937	0.443239
C	-1.217830	3.482596	0.135254
C	-3.099593	5.187842	0.374563
C	-2.943752	3.932007	-1.804068
C	-2.761873	1.388137	-0.177178
C	-0.198794	2.879740	-0.751885
C	-2.123070	0.274498	0.149345
C	2.118002	2.452215	-0.902988
C	2.242860	1.081677	-0.301749
C	1.867766	-0.042012	-1.017719
C	2.688648	0.947208	1.011509
C	1.949215	-1.302758	-0.433819
C	2.764851	-0.308001	1.584407
C	2.402056	-1.442741	0.870412
C	1.471452	-3.593763	-0.660733
C	2.468706	-4.523348	-0.908932
C	0.368257	-3.923448	0.114195
C	2.356074	-5.801331	-0.380230
C	0.268960	-5.201803	0.641484
C	1.260477	-6.142633	0.398507
H	-2.784138	2.765122	1.487874
H	-0.799113	4.022851	0.975889
H	-2.706900	6.102389	-0.072464
H	-4.188461	5.227501	0.312864
H	-2.828677	5.192932	1.431192
H	-2.574802	3.054812	-2.327280
H	-4.030789	3.959384	-1.903439
H	-2.547605	4.809814	-2.316750
H	-3.535273	1.318247	-0.931885
H	2.005504	2.404996	-1.986940
H	2.997654	3.054764	-0.677060
H	1.488390	0.050776	-2.027322
H	2.975619	1.822963	1.580041
H	3.118071	-0.418038	2.601330
H	2.474174	-2.416198	1.335784
H	3.319644	-4.245493	-1.517084
H	-0.402485	-3.185521	0.296735
H	3.131386	-6.530234	-0.576138
H	-0.590203	-5.463817	1.244905
H	1.177020	-7.138929	0.811534

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	C13	1.713059
Cl2	C13	1.718625
O3	C14	1.430137
O3	C12	1.336559
O4	C12	1.202027
O5	C18	1.359377
O5	C21	1.368894
C6	C10	1.509239
C6	C8	1.513515
C6	C9	1.511385
C6	C7	1.491556
C7	H27	1.087059
C7	C11	1.478119
C7	C8	1.524145
C8	C12	1.479488
C8	H28	1.083451
C9	H29	1.091072
C9	H31	1.090819
C9	H30	1.091335
C10	H32	1.085977
C10	H33	1.091913
C10	H34	1.091018
C11	H35	1.082873
C11	C13	1.324718
C14	H36	1.090797
C14	H37	1.089907
C14	C15	1.501816
C15	C17	1.393361
C15	C16	1.384191
C16	H38	1.082513
C16	C18	1.391781
C17	C19	1.381871
C17	H39	1.082833
C18	C20	1.387688
C19	H40	1.082130
C19	C20	1.388900
C20	H41	1.081384
C21	C23	1.387892
C21	C22	1.385730
C22	H42	1.082196
C22	C24	1.387607
C23	H43	1.082543
C23	C25	1.386393
C24	C26	1.386813
C24	H44	1.082030
C25	H45	1.082095
C25	C26	1.388274
C26	H46	1.081740

Total SCF energy

	Value	Units
Total Energy	-1958.42155641	Eh
Nuclear Repulsion	2686.94699749	Eh
Electronic Energy	-4645.36855390	Eh
One Electron Energy	-8028.06185004	Eh
Two Electron Energy	3382.69329614	Eh
Potential Energy	-3911.06233491	Eh
Kinetic Energy	1952.64077850	Eh
Virial Ratio	2.00296049
Dispersion correction	-0.027617795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.70885	-0.80290	-0.09405
y	15.74499	-15.16394	0.58105
z	-0.98494	1.67586	0.69092
μ [Debye]			2.30707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42155641	Eh
Final Single Point Energy	-1958.44917421
Nuclear Repulsion	2686.94699749	Eh
Dispersion correction	-0.027617795	Eh

Report data

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