Permethrin_cis_CONF6_gas

Title:	Permethrin_cis_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411289
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_CONF6_gas
Cl	-3.892379	-1.145662	0.130890
Cl	-2.535176	-1.601478	-2.372933
O	1.400285	2.638516	0.579716
O	0.258257	2.504231	-1.341774
O	2.579830	-2.254122	-0.189142
C	-2.288975	2.707296	0.422374
C	-1.937942	1.249520	0.466389
C	-0.874326	2.302464	0.765781
C	-3.100316	3.242159	1.579595
C	-2.634275	3.364020	-0.891370
C	-1.883226	0.417146	-0.746308
C	0.280147	2.497754	-0.138718
C	-2.666984	-0.630243	-0.960676
C	2.646118	2.679611	-0.103029
C	3.323371	1.333597	-0.122849
C	2.594175	0.152577	-0.124115
C	4.711785	1.279967	-0.176423
C	3.251826	-1.070448	-0.165562
C	5.358010	0.055685	-0.241496
C	4.636824	-1.126478	-0.228470
C	1.386424	-2.367293	0.468916
C	1.242287	-1.954483	1.788333
C	0.327565	-2.955202	-0.205577
C	0.024998	-2.131732	2.425911
C	-0.881223	-3.138149	0.448775
C	-1.040632	-2.723164	1.761840
H	-2.268003	0.717007	1.351746
H	-0.609398	2.375847	1.813903
H	-2.923438	4.310644	1.715579
H	-4.166486	3.100423	1.395863
H	-2.857225	2.742864	2.518591
H	-2.438895	4.436372	-0.843248
H	-2.086425	2.967219	-1.739830
H	-3.699170	3.230409	-1.088177
H	-1.168490	0.656075	-1.522362
H	2.515581	3.052748	-1.121084
H	3.262508	3.396657	0.440599
H	1.513249	0.162507	-0.090083
H	5.291533	2.195086	-0.165077
H	6.438592	0.019339	-0.282367
H	5.135039	-2.086098	-0.262405
H	2.072873	-1.499617	2.313101
H	0.453371	-3.265025	-1.234565
H	-0.086196	-1.810869	3.453574
H	-1.707688	-3.593414	-0.080226
H	-1.989405	-2.858198	2.262613

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	1.720106
Cl2	C13	1.719052
O3	C14	1.421242
O3	C12	1.338159
O4	C12	1.203273
O5	C18	1.361330
O5	C21	1.367504
C6	C7	1.500091
C6	C8	1.510976
C6	C10	1.508788
C6	C9	1.511130
C7	C8	1.526305
C7	H27	1.084605
C7	C11	1.471895
C8	H28	1.083574
C8	C12	1.479549
C9	H29	1.091530
C9	H30	1.091130
C9	H31	1.090918
C10	H32	1.091067
C10	H34	1.091140
C10	H33	1.085115
C11	H35	1.081755
C11	C13	1.325615
C14	C15	1.506923
C14	H37	1.090698
C14	H36	1.092111
C15	C16	1.387997
C15	C17	1.390482
C16	H38	1.081507
C16	C18	1.389249
C17	H39	1.083365
C17	C19	1.385896
C18	C20	1.387558
C19	H40	1.081965
C19	C20	1.384842
C20	H41	1.081776
C21	C23	1.386276
C21	C22	1.389982
C22	C24	1.385538
C22	H42	1.082662
C23	H43	1.081958
C23	C25	1.386656
C24	C26	1.387930
C24	H44	1.082316
C25	C26	1.386277
C25	H45	1.081736
C26	H46	1.081285

Total SCF energy

	Value	Units
Total Energy	-1958.42390671	Eh
Nuclear Repulsion	2687.26158012	Eh
Electronic Energy	-4645.68548683	Eh
One Electron Energy	-8027.75688429	Eh
Two Electron Energy	3382.07139746	Eh
Potential Energy	-3911.03225528	Eh
Kinetic Energy	1952.60834857	Eh
Virial Ratio	2.00297835
Dispersion correction	-0.028014239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.72242	-9.55654	0.16588
y	20.62638	-19.75348	0.87290
z	11.83940	-10.87974	0.95966
μ [Debye]			3.32423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42390671	Eh
Final Single Point Energy	-1958.45192095
Nuclear Repulsion	2687.26158012	Eh
Dispersion correction	-0.028014239	Eh

Report data

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