Permethrin_trans_CONF102_gas

Title:	Permethrin_trans_CONF102_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461127
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_CONF102_gas
Cl	0.759269	-0.071712	-1.045115
Cl	3.594335	0.318366	-0.633938
O	-1.728198	-2.504341	0.937467
O	-1.618270	-3.279442	-1.162213
O	-1.587068	2.687672	1.537545
C	1.209449	-4.368241	-0.283001
C	1.318251	-3.037265	-0.942852
C	0.343007	-3.225900	0.205621
C	2.298637	-4.798237	0.670590
C	0.608496	-5.512465	-1.061388
C	2.457689	-2.111961	-0.767690
C	-1.090999	-3.040666	-0.107674
C	2.297666	-0.794925	-0.809462
C	-2.979434	-1.858650	0.684891
C	-2.718181	-0.470967	0.171683
C	-2.279939	0.505802	1.057232
C	-2.816849	-0.175593	-1.182402
C	-1.954994	1.773434	0.599112
C	-2.488036	1.093964	-1.633718
C	-2.056734	2.074816	-0.754617
C	-0.732580	3.701920	1.206807
C	0.498638	3.451864	0.613564
C	-1.108638	4.994864	1.535818
C	1.347512	4.513333	0.343554
C	-0.244244	6.046672	1.270630
C	0.982220	5.812340	0.668263
H	0.827686	-2.968014	-1.910230
H	0.645990	-2.797039	1.153618
H	2.694694	-3.968828	1.257402
H	1.921075	-5.543522	1.371851
H	3.130605	-5.249528	0.126210
H	0.144671	-6.234829	-0.387623
H	-0.146614	-5.186720	-1.772003
H	1.391297	-6.033443	-1.615492
H	3.457437	-2.502132	-0.619059
H	-3.590184	-2.436909	-0.009191
H	-3.485967	-1.833279	1.649282
H	-2.183232	0.287406	2.114077
H	-3.132039	-0.938526	-1.881221
H	-2.566774	1.327273	-2.687237
H	-1.808407	3.062140	-1.121303
H	0.795165	2.440175	0.368734
H	-2.069470	5.168590	2.002217
H	2.306512	4.317854	-0.117872
H	-0.538150	7.055111	1.530179
H	1.652165	6.634970	0.457982

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	1.716169
Cl2	C13	1.718015
O3	C14	1.430490
O3	C12	1.336408
O4	C12	1.202947
O5	C21	1.366834
O5	C18	1.360830
C6	C7	1.489543
C6	C10	1.508734
C6	C8	1.514733
C6	C9	1.510153
C7	H27	1.086862
C7	C8	1.518445
C7	C11	1.478238
C8	H28	1.083706
C8	C12	1.479472
C9	H31	1.091872
C9	H30	1.090766
C9	H29	1.090472
C10	H32	1.091285
C10	H34	1.091433
C10	H33	1.086865
C11	H35	1.083430
C11	C13	1.327379
C14	H36	1.090481
C14	C15	1.502431
C14	H37	1.089619
C15	C16	1.389363
C15	C17	1.389434
C16	C18	1.386490
C16	H38	1.083499
C17	H39	1.081554
C17	C19	1.386932
C18	C20	1.390599
C19	C20	1.385969
C19	H40	1.081913
C20	H41	1.082097
C21	C23	1.386136
C21	C22	1.389375
C22	C24	1.385716
C22	H42	1.082305
C23	C25	1.387012
C23	H43	1.082085
C24	C26	1.387910
C24	H44	1.082038
C25	H45	1.081987
C25	C26	1.386352
C26	H46	1.081557

Total SCF energy

	Value	Units
Total Energy	-1958.42318304	Eh
Nuclear Repulsion	2645.85240197	Eh
Electronic Energy	-4604.27558501	Eh
One Electron Energy	-7945.20812063	Eh
Two Electron Energy	3340.93253562	Eh
Potential Energy	-3911.05785287	Eh
Kinetic Energy	1952.63466982	Eh
Virial Ratio	2.00296446
Dispersion correction	-0.026488893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.00190	6.45345	0.45155
y	-14.76751	14.50602	-0.26149
z	3.04511	-2.87852	0.16659
μ [Debye]			1.39227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42318304	Eh
Final Single Point Energy	-1958.44967194
Nuclear Repulsion	2645.85240197	Eh
Dispersion correction	-0.026488893	Eh

Report data

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