Permethrin_cis_CONF143_gas

Title:	Permethrin_cis_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411369
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_CONF143_gas
Cl	-5.203011	2.381624	0.318106
Cl	-4.946169	-0.121880	1.722917
O	1.216835	2.169651	0.928755
O	-0.025028	0.309001	0.988242
O	3.813858	-2.416431	-0.781430
C	-1.291846	1.533737	-1.584905
C	-2.201795	1.938665	-0.462645
C	-0.703544	2.181839	-0.348296
C	-1.314963	2.401831	-2.820929
C	-1.056560	0.076911	-1.899608
C	-2.907301	0.959596	0.374208
C	0.161711	1.429257	0.587119
C	-4.176442	1.067365	0.747558
C	2.255318	1.546483	1.694606
C	3.229360	0.851493	0.786849
C	3.046608	-0.489535	0.462325
C	4.290436	1.558818	0.237069
C	3.919919	-1.109397	-0.421702
C	5.165837	0.926061	-0.633057
C	4.984590	-0.403134	-0.970623
C	2.643268	-3.084993	-0.541073
C	2.633080	-4.090659	0.411107
C	1.500252	-2.784639	-1.268451
C	1.465853	-4.807701	0.631834
C	0.338314	-3.501666	-1.034593
C	0.316186	-4.513403	-0.084779
H	-2.758898	2.851385	-0.639233
H	-0.403856	3.215957	-0.470758
H	-1.496933	3.450468	-2.583034
H	-0.364206	2.341680	-3.353350
H	-2.101670	2.076509	-3.503625
H	-0.994136	-0.563943	-1.025487
H	-1.864923	-0.291337	-2.533592
H	-0.123597	-0.036098	-2.455308
H	-2.370949	0.087823	0.721410
H	2.740018	2.365427	2.224921
H	1.833833	0.862669	2.432038
H	2.219376	-1.035045	0.896467
H	4.434983	2.602067	0.488705
H	5.996568	1.474024	-1.057594
H	5.660805	-0.902123	-1.652243
H	3.534861	-4.309847	0.967527
H	1.522311	-1.996213	-2.009696
H	1.456376	-5.595690	1.373068
H	-0.554055	-3.269109	-1.600742
H	-0.593230	-5.070847	0.093450

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	1.722077
Cl2	C13	1.719915
O3	C14	1.432939
O3	C12	1.333486
O4	C12	1.204469
O5	C18	1.359776
O5	C21	1.369316
C6	C9	1.510588
C6	C8	1.515037
C6	C7	1.500480
C6	C10	1.508887
C7	H27	1.083792
C7	C8	1.522158
C7	C11	1.468550
C8	H28	1.083610
C8	C12	1.479881
C9	H30	1.091343
C9	H29	1.090572
C9	H31	1.091245
C10	H32	1.085669
C10	H33	1.091326
C10	H34	1.091785
C11	C13	1.327299
C11	H35	1.080838
C14	C15	1.501929
C14	H36	1.089421
C14	H37	1.090439
C15	C16	1.391787
C15	C17	1.388686
C16	C18	1.388670
C16	H38	1.081838
C17	H39	1.082859
C17	C19	1.387021
C18	C20	1.390556
C19	C20	1.383315
C19	H40	1.081947
C20	H41	1.082064
C21	C23	1.387724
C21	C22	1.384960
C22	H42	1.082061
C22	C24	1.387548
C23	C25	1.385250
C23	H43	1.082380
C24	H44	1.081871
C24	C26	1.386319
C25	C26	1.387893
C25	H45	1.082095
C26	H46	1.081456

Total SCF energy

	Value	Units
Total Energy	-1958.42488593	Eh
Nuclear Repulsion	2555.93403128	Eh
Electronic Energy	-4514.35891720	Eh
One Electron Energy	-7765.15494306	Eh
Two Electron Energy	3250.79602585	Eh
Potential Energy	-3911.04862167	Eh
Kinetic Energy	1952.62373574	Eh
Virial Ratio	2.00297095
Dispersion correction	-0.024369978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.32947	-27.66506	0.66440
y	-3.82218	4.27318	0.45100
z	-15.68754	15.19307	-0.49446
μ [Debye]			2.39702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42488593	Eh
Final Single Point Energy	-1958.44925591
Nuclear Repulsion	2555.93403128	Eh
Dispersion correction	-0.024369978	Eh

Report data

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