Permethrin_cis_CONF20_gas

Title:	Permethrin_cis_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418156
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_CONF20_gas
Cl	-1.886599	-0.554812	1.735909
Cl	-1.979925	-1.551151	-0.967064
O	1.209183	3.196645	0.451701
O	0.166089	2.667474	-1.455850
O	1.336948	-1.731781	1.099565
C	-2.443821	3.624942	-0.088484
C	-2.228758	2.250467	0.459092
C	-1.094942	3.282630	0.493736
C	-3.282247	4.550814	0.764086
C	-2.640453	3.861587	-1.565951
C	-2.144680	1.057820	-0.398988
C	0.119515	3.022871	-0.310095
C	-2.024523	-0.181310	0.062337
C	2.464469	2.856802	-0.107907
C	2.766756	1.380525	-0.062142
C	1.892429	0.455076	0.485504
C	3.980590	0.944104	-0.584357
C	2.228212	-0.892091	0.504343
C	4.313855	-0.398760	-0.546203
C	3.444212	-1.330292	0.000070
C	1.009066	-2.931805	0.546364
C	0.540213	-3.901514	1.422803
C	1.065231	-3.187841	-0.818066
C	0.126754	-5.128583	0.932074
C	0.656502	-4.424867	-1.292925
C	0.186857	-5.400570	-0.426991
H	-2.652823	2.062006	1.439265
H	-0.886329	3.689354	1.476304
H	-3.136764	4.373363	1.830424
H	-3.032821	5.594182	0.564638
H	-4.342959	4.413247	0.548383
H	-2.402623	4.897624	-1.811322
H	-2.024962	3.234363	-2.202348
H	-3.687265	3.695264	-1.825964
H	-2.192061	1.174352	-1.472830
H	2.542261	3.218166	-1.136365
H	3.196244	3.399656	0.492431
H	0.943412	0.746896	0.915125
H	4.670964	1.656633	-1.020188
H	5.264392	-0.728746	-0.943991
H	3.711320	-2.378410	0.032540
H	0.493728	-3.681982	2.481257
H	1.403210	-2.428489	-1.510390
H	-0.241642	-5.878220	1.619913
H	0.698078	-4.619234	-2.356668
H	-0.133395	-6.360966	-0.807295

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	1.720282
Cl2	C13	1.714094
O3	C14	1.415767
O3	C12	1.340861
O4	C12	1.200513
O5	C21	1.361468
O5	C18	1.361514
C6	C8	1.508520
C6	C10	1.509163
C6	C9	1.512307
C6	C7	1.495083
C7	H27	1.084476
C7	C11	1.471658
C7	C8	1.533656
C8	C12	1.479366
C8	H28	1.083690
C9	H29	1.090748
C9	H31	1.091129
C9	H30	1.091151
C10	H34	1.091369
C10	H32	1.090937
C10	H33	1.085007
C11	C13	1.327668
C11	H35	1.081185
C14	C15	1.507603
C14	H36	1.092868
C14	H37	1.091142
C15	C16	1.385936
C15	C17	1.391605
C16	H38	1.081835
C16	C18	1.388511
C17	H39	1.083634
C17	C19	1.384126
C18	C20	1.387432
C19	H40	1.081964
C19	C20	1.386523
C20	H41	1.082106
C21	C22	1.388634
C21	C23	1.389380
C22	H42	1.081980
C22	C24	1.384724
C23	H43	1.081738
C23	C25	1.386645
C24	C26	1.387316
C24	H44	1.082032
C25	C26	1.386508
C25	H45	1.082154
C26	H46	1.081459

Total SCF energy

	Value	Units
Total Energy	-1958.42157749	Eh
Nuclear Repulsion	2690.25950625	Eh
Electronic Energy	-4648.68108373	Eh
One Electron Energy	-8034.39060552	Eh
Two Electron Energy	3385.70952179	Eh
Potential Energy	-3911.04415244	Eh
Kinetic Energy	1952.62257496	Eh
Virial Ratio	2.00296985
Dispersion correction	-0.027209390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04504	-2.98281	0.06222
y	17.89969	-17.09427	0.80542
z	-5.25946	5.35826	0.09881
μ [Debye]			2.06863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42157749	Eh
Final Single Point Energy	-1958.44878687
Nuclear Repulsion	2690.25950625	Eh
Dispersion correction	-0.027209390	Eh

Report data

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