Permethrin_trans_CONF55_gas

Title:	Permethrin_trans_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461241
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_CONF55_gas
Cl	2.110856	0.858355	-1.358725
Cl	4.183224	0.790121	0.646306
O	-1.466398	-2.316717	-0.773507
O	-1.878167	-2.652751	1.397248
O	-1.798834	2.774779	-0.692773
C	1.309633	-3.490404	-0.215489
C	1.351854	-1.990645	-0.255203
C	0.367999	-2.698165	0.663482
C	2.395678	-4.249321	0.511953
C	0.823358	-4.226012	-1.441399
C	2.454152	-1.215568	0.324907
C	-1.098038	-2.565133	0.489804
C	2.849892	-0.015552	-0.083259
C	-2.836339	-1.991768	-0.989841
C	-3.158627	-0.608139	-0.499273
C	-2.317441	0.451653	-0.817424
C	-4.294779	-0.372853	0.262557
C	-2.615859	1.727906	-0.368883
C	-4.597072	0.911349	0.688496
C	-3.755230	1.968861	0.382970
C	-0.616933	2.923292	-0.029361
C	-0.248513	2.157915	1.069826
C	0.227983	3.919661	-0.505358
C	0.973114	2.398348	1.682955
C	1.439072	4.148541	0.122240
C	1.821794	3.388942	1.218943
H	0.905252	-1.551017	-1.138372
H	0.626173	-2.707666	1.716403
H	3.287493	-4.337106	-0.110756
H	2.690473	-3.785067	1.452245
H	2.053668	-5.257859	0.748239
H	1.674457	-4.470180	-2.079258
H	0.341790	-5.165050	-1.162709
H	0.120041	-3.651870	-2.037520
H	3.002717	-1.645276	1.153552
H	-2.966691	-2.057852	-2.070662
H	-3.491944	-2.730318	-0.524585
H	-1.419093	0.294057	-1.402636
H	-4.940290	-1.198068	0.534500
H	-5.483292	1.087179	1.283272
H	-3.972028	2.972680	0.723511
H	-0.895513	1.380372	1.453167
H	-0.073955	4.508421	-1.361772
H	1.258984	1.796171	2.535256
H	2.092203	4.924580	-0.254527
H	2.772982	3.563514	1.701221

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	1.713681
Cl2	C13	1.720218
O3	C14	1.424476
O3	C12	1.339162
O4	C12	1.199889
O5	C21	1.363474
O5	C18	1.366886
C6	C9	1.511496
C6	C7	1.500879
C6	C10	1.510112
C6	C8	1.512252
C7	H27	1.082919
C7	C8	1.520703
C7	C11	1.467083
C8	H28	1.084153
C8	C12	1.482271
C9	H31	1.090849
C9	H30	1.089305
C9	H29	1.091241
C10	H33	1.091498
C10	H32	1.091261
C10	H34	1.086119
C11	C13	1.327873
C11	H35	1.082693
C14	H37	1.091667
C14	H36	1.090657
C14	C15	1.502982
C15	C16	1.389954
C15	C17	1.388015
C16	C18	1.385303
C16	H38	1.083669
C17	H39	1.082413
C17	C19	1.386355
C18	C20	1.386185
C19	C20	1.385776
C19	H40	1.081693
C20	H41	1.081953
C21	C23	1.390398
C21	C22	1.389153
C22	H42	1.081727
C22	C24	1.387843
C23	H43	1.082243
C23	C25	1.383113
C24	C26	1.384500
C24	H44	1.082015
C25	H45	1.082021
C25	C26	1.387885
C26	H46	1.080660

Total SCF energy

	Value	Units
Total Energy	-1958.42229023	Eh
Nuclear Repulsion	2698.73147398	Eh
Electronic Energy	-4657.15376421	Eh
One Electron Energy	-8050.86244730	Eh
Two Electron Energy	3393.70868309	Eh
Potential Energy	-3911.06747013	Eh
Kinetic Energy	1952.64517990	Eh
Virial Ratio	2.00295861
Dispersion correction	-0.028359524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.78106	11.84577	0.06472
y	-19.65671	18.77970	-0.87701
z	1.98519	-2.31467	-0.32948
μ [Debye]			2.38697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42229023	Eh
Final Single Point Energy	-1958.45064975
Nuclear Repulsion	2698.73147398	Eh
Dispersion correction	-0.028359524	Eh

Report data

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