Permethrin_cis_CONF21_gas

Title:	Permethrin_cis_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418152
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_CONF21_gas
Cl	-3.986517	-0.904594	-0.803206
Cl	-2.096962	-1.181997	-2.966735
O	1.222062	2.406085	1.302597
O	0.532750	2.634346	-0.808779
O	2.529126	-2.392688	0.135553
C	-2.338134	2.738929	0.357989
C	-2.053710	1.267272	0.281100
C	-1.053175	2.205395	0.945177
C	-3.376005	3.173432	1.366271
C	-2.357095	3.569239	-0.901470
C	-1.752829	0.588320	-0.989089
C	0.281802	2.443758	0.351562
C	-2.512875	-0.363606	-1.513995
C	2.574889	2.476997	0.865922
C	3.008401	1.244873	0.118800
C	2.532836	-0.005044	0.500987
C	3.912675	1.351521	-0.926363
C	2.952310	-1.139333	-0.179867
C	4.346570	0.207873	-1.581954
C	3.868262	-1.038003	-1.221314
C	1.395385	-2.539483	0.890255
C	1.515813	-2.936216	2.212610
C	0.147341	-2.328175	0.321481
C	0.371227	-3.132750	2.971707
C	-0.989347	-2.524277	1.090380
C	-0.881685	-2.924558	2.415092
H	-2.596434	0.653193	0.991555
H	-1.031135	2.129936	2.025913
H	-3.366025	2.552048	2.262705
H	-3.205773	4.205873	1.675974
H	-4.376235	3.115231	0.934282
H	-1.638251	3.251075	-1.649139
H	-3.351175	3.517654	-1.348282
H	-2.151988	4.615453	-0.669707
H	-0.861614	0.861104	-1.539301
H	2.739845	3.368585	0.256606
H	3.150517	2.588588	1.785863
H	1.832165	-0.091692	1.321805
H	4.267762	2.324793	-1.240649
H	5.049716	0.290756	-2.400090
H	4.187851	-1.931401	-1.741051
H	2.498902	-3.095591	2.635942
H	0.065210	-2.026443	-0.715109
H	0.462294	-3.447472	4.002886
H	-1.964627	-2.370863	0.648398
H	-1.772604	-3.081422	3.008216

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	1.723227
Cl2	C13	1.718488
O3	C14	1.423325
O3	C12	1.337900
O4	C12	1.202368
O5	C21	1.369851
O5	C18	1.359953
C6	C7	1.500861
C6	C10	1.508645
C6	C8	1.510155
C6	C9	1.510828
C7	C8	1.523858
C7	H27	1.084615
C7	C11	1.471355
C8	H28	1.083591
C8	C12	1.480324
C9	H31	1.091083
C9	H30	1.091251
C9	H29	1.090785
C10	H33	1.091099
C10	H34	1.091030
C10	H32	1.084884
C11	H35	1.082316
C11	C13	1.326408
C14	H36	1.092431
C14	H37	1.090913
C14	C15	1.504744
C15	C17	1.386164
C15	C16	1.390871
C16	C18	1.387852
C16	H38	1.082677
C17	C19	1.387802
C17	H39	1.082645
C18	C20	1.390629
C19	H40	1.081957
C19	C20	1.382406
C20	H41	1.081861
C21	C23	1.387721
C21	C22	1.385829
C22	H42	1.082162
C22	C24	1.387419
C23	H43	1.082731
C23	C25	1.386262
C24	H44	1.081977
C24	C26	1.386706
C25	C26	1.388048
C25	H45	1.081691
C26	H46	1.081730

Total SCF energy

	Value	Units
Total Energy	-1958.42450293	Eh
Nuclear Repulsion	2675.91858218	Eh
Electronic Energy	-4634.34308512	Eh
One Electron Energy	-8005.07920398	Eh
Two Electron Energy	3370.73611886	Eh
Potential Energy	-3911.04595419	Eh
Kinetic Energy	1952.62145126	Eh
Virial Ratio	2.00297193
Dispersion correction	-0.027217109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69548	-7.78882	-0.09334
y	18.61421	-17.89676	0.71745
z	15.69934	-14.66044	1.03890
μ [Debye]			3.21793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42450293	Eh
Final Single Point Energy	-1958.45172004
Nuclear Repulsion	2675.91858218	Eh
Dispersion correction	-0.027217109	Eh

Report data

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