Permethrin_cis_CONF130_gas

Title:	Permethrin_cis_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460985
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_CONF130_gas
Cl	-2.275099	-0.600008	1.373609
Cl	-1.660833	-1.380681	-1.337351
O	0.417379	2.720944	-0.848898
O	1.049089	3.581592	1.114705
O	1.761035	-2.366416	-1.019662
C	-2.392627	3.715816	-0.209480
C	-2.303145	2.301725	0.272117
C	-1.255845	3.325434	0.707882
C	-3.457171	4.575717	0.434937
C	-2.174628	4.068680	-1.660972
C	-1.989742	1.175636	-0.622391
C	0.181478	3.231655	0.361251
C	-1.980597	-0.096007	-0.243910
C	1.781276	2.482573	-1.209777
C	2.290268	1.205752	-0.606199
C	1.786984	-0.010437	-1.057690
C	3.234253	1.221568	0.410340
C	2.238154	-1.196203	-0.505816
C	3.687096	0.027282	0.953850
C	3.196260	-1.185146	0.501838
C	1.219163	-3.297616	-0.184319
C	0.579731	-2.964058	1.003135
C	1.286835	-4.621709	-0.596904
C	0.011026	-3.967491	1.772377
C	0.710782	-5.612644	0.181364
C	0.073810	-5.293455	1.371901
H	-2.983305	2.039694	1.075694
H	-1.364682	3.663363	1.731643
H	-3.179970	5.630459	0.397217
H	-4.410288	4.461277	-0.084033
H	-3.616994	4.313535	1.481445
H	-3.116127	3.970332	-2.204396
H	-1.852045	5.107174	-1.750349
H	-1.433003	3.457720	-2.165623
H	-1.780602	1.369829	-1.665226
H	1.768370	2.416596	-2.297440
H	2.408389	3.329513	-0.927570
H	1.042297	-0.045451	-1.843448
H	3.606985	2.165690	0.784272
H	4.429554	0.040900	1.740456
H	3.553218	-2.115719	0.924156
H	0.508690	-1.933323	1.323900
H	1.785193	-4.865424	-1.526185
H	-0.493666	-3.701242	2.691777
H	0.766987	-6.642649	-0.145650
H	-0.373455	-6.069334	1.978106

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	1.719627
Cl2	C13	1.717047
O3	C14	1.430828
O3	C12	1.334517
O4	C12	1.201207
O5	C18	1.364214
O5	C21	1.363289
C6	C10	1.509591
C6	C8	1.512027
C6	C9	1.512599
C6	C7	1.496528
C7	H27	1.084903
C7	C11	1.471884
C7	C8	1.527975
C8	C12	1.481501
C8	H28	1.083572
C9	H30	1.091265
C9	H29	1.091212
C9	H31	1.090624
C10	H33	1.091109
C10	H34	1.085335
C10	H32	1.091514
C11	C13	1.326803
C11	H35	1.081182
C14	H36	1.089739
C14	H37	1.090972
C14	C15	1.501217
C15	C17	1.387339
C15	C16	1.391494
C16	H38	1.083144
C16	C18	1.383532
C17	C19	1.388088
C17	H39	1.081721
C18	C20	1.390488
C19	H40	1.081748
C19	C20	1.383913
C20	H41	1.082468
C21	C23	1.388535
C21	C22	1.389310
C22	H42	1.081828
C22	C24	1.386375
C23	H43	1.082276
C23	C25	1.385457
C24	C26	1.386544
C24	H44	1.082081
C25	H45	1.082131
C25	C26	1.387441
C26	H46	1.081443

Total SCF energy

	Value	Units
Total Energy	-1958.41987775	Eh
Nuclear Repulsion	2691.19790016	Eh
Electronic Energy	-4649.61777792	Eh
One Electron Energy	-8035.88814041	Eh
Two Electron Energy	3386.27036249	Eh
Potential Energy	-3911.05552009	Eh
Kinetic Energy	1952.63564234	Eh
Virial Ratio	2.00296227
Dispersion correction	-0.027875281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.38006	-1.88283	-0.50277
y	18.34508	-17.77698	0.56810
z	-0.57863	0.24346	-0.33517
μ [Debye]			2.10810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41987775	Eh
Final Single Point Energy	-1958.44775303
Nuclear Repulsion	2691.19790016	Eh
Dispersion correction	-0.027875281	Eh

Report data

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