Permethrin_trans_CONF261_gas

Title:	Permethrin_trans_CONF261_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417988
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_CONF261_gas
Cl	3.279997	-1.836557	-3.169416
Cl	5.298723	-1.726722	-1.111093
O	-1.433873	-2.148314	1.090322
O	-1.415138	-2.456639	-1.125950
O	-1.141723	3.011559	1.729192
C	0.913891	-4.430183	-0.429271
C	1.476052	-3.132492	-0.935592
C	0.465468	-3.125407	0.193507
C	1.764598	-5.322470	0.444005
C	-0.000890	-5.205450	-1.346574
C	2.858433	-2.720679	-0.661071
C	-0.877357	-2.549938	-0.054898
C	3.690897	-2.169025	-1.535616
C	-2.707496	-1.504887	1.003658
C	-2.581988	-0.086904	0.525239
C	-1.960550	0.854299	1.337292
C	-3.067793	0.294121	-0.718242
C	-1.816963	2.163226	0.904432
C	-2.930654	1.607912	-1.139198
C	-2.301625	2.548936	-0.340493
C	-1.467169	4.335927	1.771969
C	-0.424730	5.250708	1.767927
C	-2.783859	4.768294	1.877035
C	-0.701961	6.604902	1.874523
C	-3.046986	6.125818	1.972451
C	-2.011795	7.049569	1.971667
H	1.075111	-2.811726	-1.890246
H	0.852495	-2.934548	1.188231
H	1.132622	-6.008605	1.010106
H	2.443499	-5.921485	-0.165248
H	2.367424	-4.771587	1.165121
H	0.589632	-5.893900	-1.953242
H	-0.712113	-5.800971	-0.770810
H	-0.565635	-4.567160	-2.020298
H	3.246382	-2.872733	0.338340
H	-3.384757	-2.073587	0.363831
H	-3.097028	-1.536166	2.021411
H	-1.575407	0.576285	2.311103
H	-3.534280	-0.438666	-1.362597
H	-3.301628	1.902775	-2.111712
H	-2.183806	3.567040	-0.687487
H	0.594391	4.896137	1.687626
H	-3.596232	4.052937	1.888339
H	0.114078	7.315294	1.873906
H	-4.072288	6.461763	2.055181
H	-2.224871	8.106895	2.049573

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	1.717171
Cl2	C13	1.720743
O3	C12	1.335118
O3	C14	1.429554
O4	C12	1.202109
O5	C18	1.362295
O5	C21	1.364440
C6	C9	1.510791
C6	C8	1.513729
C6	C10	1.509738
C6	C7	1.502128
C7	C8	1.515320
C7	C11	1.468308
C7	H27	1.083978
C8	C12	1.481907
C8	H28	1.084294
C9	H31	1.089440
C9	H30	1.091290
C9	H29	1.091167
C10	H32	1.091204
C10	H34	1.086395
C10	H33	1.091782
C11	H35	1.082796
C11	C13	1.327459
C14	C15	1.501770
C14	H37	1.090199
C14	H36	1.091550
C15	C16	1.389776
C15	C17	1.388320
C16	H38	1.083483
C16	C18	1.386101
C17	C19	1.386383
C17	H39	1.081564
C18	C20	1.390506
C19	H40	1.081827
C19	C20	1.385328
C20	H41	1.082045
C21	C23	1.389839
C21	C22	1.386910
C22	C24	1.386384
C22	H42	1.082024
C23	C25	1.386078
C23	H43	1.082503
C24	H44	1.081932
C24	C26	1.386662
C25	C26	1.387421
C25	H45	1.082103
C26	H46	1.081392

Total SCF energy

	Value	Units
Total Energy	-1958.42638331	Eh
Nuclear Repulsion	2426.00308641	Eh
Electronic Energy	-4384.42946971	Eh
One Electron Energy	-7505.39783644	Eh
Two Electron Energy	3120.96836673	Eh
Potential Energy	-3911.04695587	Eh
Kinetic Energy	1952.62057257	Eh
Virial Ratio	2.00297334
Dispersion correction	-0.021224958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.00359	26.37580	-0.62780
y	-2.45287	2.28756	-0.16531
z	12.97738	-12.29385	0.68353
μ [Debye]			2.39613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42638331	Eh
Final Single Point Energy	-1958.44760826
Nuclear Repulsion	2426.00308641	Eh
Dispersion correction	-0.021224958	Eh

Report data

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