Permethrin_cis_CONF167_gas

Title:	Permethrin_cis_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461008
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF167_gas
Cl	-4.986317	4.491172	-1.645535
Cl	-2.534611	5.984132	-1.911638
O	-0.685858	-0.326176	-1.429511
O	-0.138518	1.753193	-0.821451
O	2.171113	-4.013698	1.203754
C	-2.781267	1.581902	0.834763
C	-3.160703	2.233822	-0.462408
C	-2.365900	0.933256	-0.468616
C	-3.887514	0.875110	1.581856
C	-1.772008	2.223829	1.754246
C	-2.582085	3.509222	-0.904204
C	-0.954145	0.870623	-0.906391
C	-3.279971	4.515422	-1.415683
C	0.657228	-0.573642	-1.857099
C	1.530981	-0.994185	-0.709940
C	1.494364	-2.313449	-0.271545
C	2.370049	-0.086250	-0.075749
C	2.282217	-2.717724	0.793563
C	3.154423	-0.498962	0.991304
C	3.114394	-1.809336	1.437136
C	3.294209	-4.738965	1.472704
C	4.475817	-4.582518	0.757682
C	3.201271	-5.696359	2.473635
C	5.565408	-5.383834	1.062389
C	4.295968	-6.496173	2.760166
C	5.484555	-6.341579	2.062083
H	-4.194276	2.092534	-0.756581
H	-2.939806	0.058205	-0.749956
H	-4.618364	0.426788	0.907748
H	-3.483181	0.079792	2.210304
H	-4.420035	1.574704	2.228121
H	-1.312236	1.469815	2.394922
H	-0.971998	2.746255	1.239730
H	-2.279396	2.942241	2.399916
H	-1.514877	3.655581	-0.817793
H	0.569083	-1.377822	-2.587040
H	1.067161	0.301718	-2.362645
H	0.853056	-3.038697	-0.758172
H	2.400088	0.942428	-0.406992
H	3.801046	0.211108	1.489549
H	3.724752	-2.122685	2.274315
H	4.549716	-3.845680	-0.031566
H	2.272710	-5.810157	3.017418
H	6.484048	-5.258744	0.504521
H	4.217834	-7.241507	3.540648
H	6.338341	-6.963913	2.292547

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	1.721928
Cl2	C13	1.720070
O3	C14	1.431066
O3	C12	1.333402
O4	C12	1.204737
O5	C21	1.363705
O5	C18	1.363873
C6	C7	1.500541
C6	C10	1.508683
C6	C8	1.513958
C6	C9	1.510459
C7	H27	1.083870
C7	C11	1.468546
C7	C8	1.524212
C8	C12	1.479399
C8	H28	1.083621
C9	H30	1.091312
C9	H31	1.091178
C9	H29	1.090668
C10	H34	1.091077
C10	H33	1.085206
C10	H32	1.091051
C11	H35	1.080658
C11	C13	1.327062
C14	H36	1.089628
C14	C15	1.502090
C14	H37	1.090815
C15	C17	1.389453
C15	C16	1.390679
C16	H38	1.083543
C16	C18	1.385137
C17	H39	1.081112
C17	C19	1.387147
C18	C20	1.389919
C19	C20	1.384720
C19	H40	1.081928
C20	H41	1.082402
C21	C22	1.389939
C21	C23	1.388202
C22	H42	1.082268
C22	C24	1.386421
C23	H43	1.082070
C23	C25	1.385700
C24	C26	1.386795
C24	H44	1.082018
C25	C26	1.387068
C25	H45	1.082026
C26	H46	1.081371

Total SCF energy

	Value	Units
Total Energy	-1958.42587572	Eh
Nuclear Repulsion	2402.09949356	Eh
Electronic Energy	-4360.52536928	Eh
One Electron Energy	-7457.42297585	Eh
Two Electron Energy	3096.89760657	Eh
Potential Energy	-3911.05083777	Eh
Kinetic Energy	1952.62496205	Eh
Virial Ratio	2.00297083
Dispersion correction	-0.021537774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.70130	-19.29456	0.40673
y	-32.25846	31.21349	-1.04497
z	19.61861	-19.14789	0.47072
μ [Debye]			3.09115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42587572	Eh
Final Single Point Energy	-1958.44741349
Nuclear Repulsion	2402.09949356	Eh
Dispersion correction	-0.021537774	Eh

Report data

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