Permethrin_cis_CONF214_gas

Title:	Permethrin_cis_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418151
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF214_gas
Cl	-5.267835	3.725448	-0.972370
Cl	-3.531974	5.552696	0.426924
O	0.512551	0.757101	-1.811479
O	0.104648	2.083582	-0.060107
O	3.405820	-3.419042	-0.397482
C	-2.578477	0.481746	0.060974
C	-2.891086	1.709052	-0.743756
C	-1.680419	0.858265	-1.099609
C	-3.460690	-0.722146	-0.168980
C	-2.110537	0.603792	1.489953
C	-2.770271	3.064977	-0.189844
C	-0.287762	1.318741	-0.903419
C	-3.729358	3.980826	-0.242550
C	1.917529	0.999035	-1.690957
C	2.536640	0.091643	-0.666585
C	2.673241	-1.262539	-0.952235
C	2.950724	0.574676	0.567500
C	3.235838	-2.120062	-0.021468
C	3.515311	-0.290435	1.494117
C	3.666187	-1.637268	1.209462
C	3.142483	-4.438767	0.467266
C	2.118421	-4.389050	1.405539
C	3.916198	-5.583808	0.332768
C	1.879085	-5.495265	2.207102
C	3.658549	-6.683888	1.134142
C	2.642586	-6.645510	2.077913
H	-3.704932	1.593053	-1.450397
H	-1.806523	0.253092	-1.989546
H	-2.928698	-1.644178	0.071157
H	-4.348079	-0.672687	0.464117
H	-3.797319	-0.793203	-1.203864
H	-2.977364	0.666271	2.149636
H	-1.538174	-0.279624	1.776962
H	-1.486965	1.472023	1.677994
H	-1.847989	3.351278	0.296257
H	2.317635	0.789605	-2.682759
H	2.112445	2.046961	-1.459261
H	2.351836	-1.660335	-1.907446
H	2.825900	1.622168	0.806232
H	3.848003	0.088588	2.451227
H	4.119224	-2.302101	1.933590
H	1.505996	-3.502790	1.508482
H	4.708585	-5.606371	-0.403751
H	1.079571	-5.455339	2.935218
H	4.262143	-7.574772	1.021852
H	2.446485	-7.504014	2.705427

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	1.721850
Cl2	C13	1.719864
O3	C12	1.334359
O3	C14	1.430741
O4	C12	1.204219
O5	C18	1.362949
O5	C21	1.362709
C6	C9	1.510144
C6	C10	1.508590
C6	C7	1.500531
C6	C8	1.515001
C7	C8	1.521902
C7	H27	1.084040
C7	C11	1.469676
C8	C12	1.479872
C8	H28	1.083570
C9	H30	1.091200
C9	H29	1.091249
C9	H31	1.090575
C10	H33	1.091053
C10	H32	1.091089
C10	H34	1.085369
C11	C13	1.327179
C11	H35	1.081141
C14	H36	1.089778
C14	H37	1.090791
C14	C15	1.501998
C15	C17	1.388435
C15	C16	1.390707
C16	H38	1.083499
C16	C18	1.384987
C17	H39	1.081579
C17	C19	1.387730
C18	C20	1.390496
C19	C20	1.384829
C19	H40	1.081851
C20	H41	1.082408
C21	C23	1.388468
C21	C22	1.389795
C22	C24	1.386902
C22	H42	1.082182
C23	H43	1.082057
C23	C25	1.385193
C24	C26	1.386610
C24	H44	1.082114
C25	H45	1.081947
C25	C26	1.387212
C26	H46	1.081323

Total SCF energy

	Value	Units
Total Energy	-1958.42563885	Eh
Nuclear Repulsion	2436.61272216	Eh
Electronic Energy	-4395.03836101	Eh
One Electron Energy	-7526.34708008	Eh
Two Electron Energy	3131.30871907	Eh
Potential Energy	-3911.04353418	Eh
Kinetic Energy	1952.61789533	Eh
Virial Ratio	2.00297434
Dispersion correction	-0.021776324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.39850	-19.05681	0.34169
y	-35.48832	34.34749	-1.14083
z	7.93866	-7.85736	0.08130
μ [Debye]			3.03407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42563885	Eh
Final Single Point Energy	-1958.44741517
Nuclear Repulsion	2436.61272216	Eh
Dispersion correction	-0.021776324	Eh

Report data

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