Permethrin_trans_CONF92_gas

Title:	Permethrin_trans_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461269
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_CONF92_gas
Cl	1.038390	-0.012640	-0.336071
Cl	3.929012	0.087273	-0.289274
O	-1.626071	-2.677379	0.826659
O	-1.607655	-2.930686	-1.397891
O	-1.121794	2.311884	1.745993
C	1.172039	-4.322876	-0.871510
C	1.341192	-2.896104	-1.268609
C	0.400234	-3.244963	-0.136434
C	2.266883	-4.983999	-0.067928
C	0.471847	-5.262424	-1.821526
C	2.561200	-2.111591	-0.982486
C	-1.036157	-2.954374	-0.340333
C	2.518488	-0.845512	-0.587546
C	-2.911413	-2.058477	0.769528
C	-2.774495	-0.608371	0.397800
C	-2.035822	0.232653	1.219117
C	-3.336339	-0.110306	-0.770635
C	-1.860058	1.567571	0.879165
C	-3.165015	1.224570	-1.098057
C	-2.426760	2.072419	-0.286065
C	-0.809134	3.603617	1.416463
C	-1.621255	4.635866	1.859784
C	0.332460	3.864457	0.673563
C	-1.283025	5.945859	1.554638
C	0.660702	5.178071	0.374304
C	-0.145718	6.220055	0.809396
H	0.827734	-2.610160	-2.183506
H	0.758272	-3.029860	0.863724
H	3.037897	-5.389322	-0.726332
H	2.750260	-4.296422	0.627102
H	1.864489	-5.812728	0.516279
H	1.197379	-5.701746	-2.508514
H	-0.001508	-6.079992	-1.275143
H	-0.293803	-4.767669	-2.413666
H	3.534419	-2.566323	-1.125613
H	-3.572655	-2.582356	0.077411
H	-3.316322	-2.167583	1.775752
H	-1.579597	-0.142221	2.127548
H	-3.888361	-0.768137	-1.428473
H	-3.599837	1.615867	-2.008188
H	-2.298148	3.109267	-0.565510
H	-2.505378	4.411470	2.442238
H	0.957988	3.045336	0.342020
H	-1.912854	6.754513	1.900952
H	1.552476	5.386346	-0.201750
H	0.114543	7.243043	0.573407

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	1.716859
Cl2	C13	1.717158
O3	C14	1.427728
O3	C12	1.336636
O4	C12	1.202331
O5	C21	1.369277
O5	C18	1.360304
C6	C7	1.490630
C6	C10	1.508493
C6	C8	1.515888
C6	C9	1.510467
C7	H27	1.087400
C7	C8	1.512919
C7	C11	1.478427
C8	H28	1.083871
C8	C12	1.479607
C9	H29	1.091900
C9	H31	1.090876
C9	H30	1.090634
C10	H33	1.091337
C10	H32	1.091491
C10	H34	1.087029
C11	H35	1.083707
C11	C13	1.326936
C14	H36	1.091199
C14	C15	1.503242
C14	H37	1.090111
C15	C16	1.388352
C15	C17	1.388876
C16	C18	1.388692
C16	H38	1.083475
C17	H39	1.081767
C17	C19	1.385082
C18	C20	1.390605
C19	C20	1.386795
C19	H40	1.081907
C20	H41	1.081519
C21	C22	1.386222
C21	C23	1.386786
C22	C24	1.386937
C22	H42	1.082257
C23	C25	1.386680
C23	H43	1.082666
C24	C26	1.387096
C24	H44	1.081915
C25	C26	1.387569
C25	H45	1.081886
C26	H46	1.081634

Total SCF energy

	Value	Units
Total Energy	-1958.42337387	Eh
Nuclear Repulsion	2620.08178094	Eh
Electronic Energy	-4578.50515482	Eh
One Electron Energy	-7893.86419588	Eh
Two Electron Energy	3315.35904106	Eh
Potential Energy	-3911.06049899	Eh
Kinetic Energy	1952.63712512	Eh
Virial Ratio	2.00296330
Dispersion correction	-0.025601912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05058	11.22837	0.17779
y	-13.49750	13.36655	-0.13095
z	-2.71728	2.77308	0.05579
μ [Debye]			0.57889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42337387	Eh
Final Single Point Energy	-1958.44897579
Nuclear Repulsion	2620.08178094	Eh
Dispersion correction	-0.025601912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License