Permethrin_trans_CONF134_gas

Title:	Permethrin_trans_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461146
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF134_gas
Cl	4.933772	-1.736736	-0.928470
Cl	5.244238	-4.563689	-0.446939
O	-1.020411	-1.533646	1.314859
O	0.378308	-0.098097	0.320305
O	-2.936426	3.653386	-0.459357
C	0.590497	-2.555396	-1.670717
C	1.848756	-2.351772	-0.874184
C	0.517893	-2.437143	-0.162924
C	0.275810	-3.916226	-2.245784
C	0.123877	-1.421452	-2.550956
C	2.841185	-3.415802	-0.682511
C	-0.015667	-1.219840	0.492349
C	4.158622	-3.250507	-0.686767
C	-1.692188	-0.445716	1.949425
C	-2.573553	0.307900	0.993635
C	-2.323876	1.645404	0.726315
C	-3.637331	-0.335542	0.368955
C	-3.152114	2.346566	-0.141726
C	-4.442038	0.364630	-0.514539
C	-4.211783	1.707881	-0.768696
C	-2.411515	4.494609	0.480564
C	-1.347647	5.301453	0.107791
C	-2.950923	4.582300	1.758387
C	-0.824354	6.205995	1.020129
C	-2.411657	5.481982	2.663491
C	-1.348605	6.297225	2.300393
H	2.253291	-1.347668	-0.926618
H	0.292074	-3.361502	0.357609
H	-0.791123	-3.995637	-2.459599
H	0.815062	-4.073064	-3.181392
H	0.530776	-4.736865	-1.575959
H	0.399147	-0.443299	-2.164460
H	0.564217	-1.523504	-3.544197
H	-0.961597	-1.442121	-2.665239
H	2.485341	-4.424998	-0.514791
H	-2.288553	-0.914552	2.732541
H	-0.974608	0.224332	2.427207
H	-1.471683	2.132278	1.183218
H	-3.835043	-1.380779	0.571267
H	-5.270235	-0.133096	-1.001385
H	-4.843672	2.262749	-1.449528
H	-0.938826	5.218695	-0.890523
H	-3.786635	3.955677	2.042660
H	0.004849	6.836396	0.727491
H	-2.832862	5.550096	3.657871
H	-0.933090	6.998840	3.010880

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	1.717784
Cl2	C13	1.720618
O3	C14	1.427428
O3	C12	1.335855
O4	C12	1.201300
O5	C21	1.366250
O5	C18	1.362053
C6	C7	1.503045
C6	C9	1.510493
C6	C8	1.514165
C6	C10	1.509432
C7	H27	1.083800
C7	C8	1.511415
C7	C11	1.467588
C8	H28	1.084614
C8	C12	1.481855
C9	H31	1.089551
C9	H29	1.091040
C9	H30	1.091216
C10	H33	1.091257
C10	H32	1.087169
C10	H34	1.091669
C11	C13	1.327773
C11	H35	1.083158
C14	H37	1.091861
C14	C15	1.502756
C14	H36	1.090289
C15	C16	1.386620
C15	C17	1.391354
C16	H38	1.082608
C16	C18	1.389641
C17	H39	1.082839
C17	C19	1.385047
C18	C20	1.387050
C19	C20	1.386339
C19	H40	1.081971
C20	H41	1.081986
C21	C22	1.386280
C21	C23	1.389778
C22	H42	1.081949
C22	C24	1.387225
C23	H43	1.082535
C23	C25	1.385442
C24	H44	1.081952
C24	C26	1.386448
C25	H45	1.082056
C25	C26	1.387999
C26	H46	1.081530

Total SCF energy

	Value	Units
Total Energy	-1958.42623402	Eh
Nuclear Repulsion	2448.16398284	Eh
Electronic Energy	-4406.59021686	Eh
One Electron Energy	-7549.68993355	Eh
Two Electron Energy	3143.09971669	Eh
Potential Energy	-3911.05159172	Eh
Kinetic Energy	1952.62535770	Eh
Virial Ratio	2.00297081
Dispersion correction	-0.022068315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.19927	33.16280	-1.03647
y	12.59634	-13.00355	-0.40721
z	-1.45504	1.71022	0.25518
μ [Debye]			2.90390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42623402	Eh
Final Single Point Energy	-1958.44830233
Nuclear Repulsion	2448.16398284	Eh
Dispersion correction	-0.022068315	Eh

Report data

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