Permethrin_trans_CONF139_gas

Title:	Permethrin_trans_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411215
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF139_gas
Cl	2.194128	-5.913730	-2.001026
Cl	4.696077	-4.881926	-3.002170
O	-0.259726	-0.135966	-1.442840
O	-0.962188	-2.095349	-0.611279
O	-2.300027	4.524733	0.549084
C	1.934582	-2.249223	0.529951
C	1.848515	-3.048203	-0.737529
C	1.374546	-1.607125	-0.721181
C	3.276582	-1.733840	0.993989
C	1.032195	-2.641010	1.674895
C	3.036332	-3.399863	-1.524289
C	-0.072033	-1.337809	-0.897305
C	3.267304	-4.576137	-2.094300
C	-1.603941	0.295913	-1.683213
C	-2.149364	1.066055	-0.514814
C	-1.970282	2.441707	-0.461067
C	-2.816888	0.420521	0.521859
C	-2.464805	3.174570	0.609307
C	-3.301154	1.158573	1.589559
C	-3.135181	2.534514	1.643899
C	-2.254233	5.260770	1.699220
C	-3.103255	6.351402	1.806017
C	-1.347566	4.969008	2.710880
C	-3.038796	7.160057	2.931461
C	-1.300098	5.778730	3.834433
C	-2.142870	6.875552	3.950577
H	1.046485	-3.777092	-0.754229
H	2.024075	-0.878341	-1.193035
H	3.905681	-1.374441	0.180451
H	3.141089	-0.902730	1.687481
H	3.827426	-2.517749	1.516084
H	1.545170	-3.366469	2.308409
H	0.793424	-1.772826	2.291978
H	0.097110	-3.085811	1.346745
H	3.798224	-2.643373	-1.666493
H	-1.540085	0.935008	-2.563573
H	-2.241430	-0.555147	-1.924680
H	-1.452693	2.961085	-1.258814
H	-2.956311	-0.651416	0.490669
H	-3.828200	0.659867	2.392224
H	-3.534764	3.097341	2.477227
H	-3.801241	6.564791	1.007173
H	-0.682028	4.120280	2.618272
H	-3.698717	8.013687	3.011883
H	-0.592690	5.552629	4.621294
H	-2.097385	7.506051	4.828098

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	1.717429
Cl2	C13	1.720211
O3	C12	1.333141
O3	C14	1.432206
O4	C12	1.203351
O5	C18	1.361513
O5	C21	1.366258
C6	C9	1.510601
C6	C8	1.513691
C6	C7	1.500761
C6	C10	1.509535
C7	H27	1.083887
C7	C11	1.467503
C7	C8	1.517109
C8	H28	1.084279
C8	C12	1.481938
C9	H30	1.090886
C9	H29	1.089393
C9	H31	1.091112
C10	H32	1.091226
C10	H34	1.086239
C10	H33	1.091580
C11	C13	1.327359
C11	H35	1.083041
C14	H36	1.089749
C14	C15	1.501919
C14	H37	1.090414
C15	C16	1.388300
C15	C17	1.391759
C16	H38	1.083537
C16	C18	1.388287
C17	H39	1.081416
C17	C19	1.385358
C18	C20	1.389049
C19	C20	1.386980
C19	H40	1.082015
C20	H41	1.082070
C21	C23	1.389470
C21	C22	1.386262
C22	H42	1.082068
C22	C24	1.387336
C23	C25	1.385740
C23	H43	1.082523
C24	C26	1.386443
C24	H44	1.081965
C25	C26	1.388082
C25	H45	1.081988
C26	H46	1.081499

Total SCF energy

	Value	Units
Total Energy	-1958.42694825	Eh
Nuclear Repulsion	2380.62949640	Eh
Electronic Energy	-4339.05644465	Eh
One Electron Energy	-7414.34637279	Eh
Two Electron Energy	3075.28992814	Eh
Potential Energy	-3911.04111126	Eh
Kinetic Energy	1952.61416301	Eh
Virial Ratio	2.00297692
Dispersion correction	-0.021130100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.25580	15.31790	0.06210
y	31.50923	-30.42258	1.08664
z	26.34715	-25.52417	0.82298
μ [Debye]			3.46836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42694825	Eh
Final Single Point Energy	-1958.44807835
Nuclear Repulsion	2380.6294964	Eh
Dispersion correction	-0.021130100	Eh

Report data

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