Permethrin_trans_CONF65_gas

Title:	Permethrin_trans_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461250
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_CONF65_gas
Cl	3.336959	-4.121991	1.440042
Cl	4.610093	-4.914211	-1.026500
O	-1.630569	-1.325647	-1.727635
O	-1.106378	-1.742188	0.407790
O	-2.350147	3.565112	-0.599436
C	1.673840	-0.650325	-0.689188
C	1.721329	-2.117344	-0.360838
C	0.619636	-1.585813	-1.244736
C	2.649574	-0.076511	-1.688781
C	1.334886	0.310680	0.424014
C	2.732005	-3.014332	-0.936797
C	-0.770358	-1.573045	-0.731845
C	3.457703	-3.894147	-0.258003
C	-3.001980	-1.200156	-1.371483
C	-3.293509	0.055335	-0.596864
C	-2.665262	1.251486	-0.926879
C	-4.215810	0.033064	0.438876
C	-2.961026	2.403981	-0.219240
C	-4.516919	1.196357	1.132108
C	-3.890838	2.388371	0.812839
C	-1.644603	4.280427	0.321730
C	-0.986040	3.686628	1.392494
C	-1.567224	5.652726	0.122688
C	-0.250139	4.480574	2.259968
C	-0.824317	6.430613	0.995323
C	-0.165153	5.851225	2.070347
H	1.404401	-2.361700	0.646636
H	0.700641	-1.783099	-2.308418
H	3.606869	0.137114	-1.210817
H	2.842382	-0.741540	-2.529752
H	2.265220	0.859371	-2.096934
H	2.249022	0.619493	0.933422
H	0.859400	1.210507	0.027722
H	0.669939	-0.120739	1.168698
H	2.906514	-2.971535	-2.004920
H	-3.530912	-1.189556	-2.325741
H	-3.337941	-2.076524	-0.812185
H	-1.939035	1.298535	-1.729125
H	-4.692978	-0.898365	0.716129
H	-5.239296	1.171927	1.937031
H	-4.118329	3.296085	1.356751
H	-1.040588	2.617203	1.551658
H	-2.085888	6.098642	-0.715911
H	0.263277	4.015878	3.091569
H	-0.768025	7.499436	0.836275
H	0.410018	6.462230	2.752515

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	1.717512
Cl2	C13	1.720210
O3	C14	1.422449
O3	C12	1.338942
O4	C12	1.200119
O5	C21	1.363090
O5	C18	1.365997
C6	C7	1.504066
C6	C8	1.514965
C6	C10	1.509185
C6	C9	1.510134
C7	C11	1.468939
C7	H27	1.084047
C7	C8	1.509148
C8	H28	1.084852
C8	C12	1.481656
C9	H31	1.090959
C9	H29	1.091100
C9	H30	1.089344
C10	H34	1.087580
C10	H32	1.091103
C10	H33	1.092164
C11	C13	1.327205
C11	H35	1.083131
C14	C15	1.503756
C14	H36	1.091096
C14	H37	1.092568
C15	C16	1.390820
C15	C17	1.387045
C16	C18	1.384368
C16	H38	1.083152
C17	C19	1.387259
C17	H39	1.082644
C18	C20	1.389238
C19	H40	1.081816
C19	C20	1.383766
C20	H41	1.082376
C21	C22	1.390265
C21	C23	1.388816
C22	H42	1.082580
C22	C24	1.387232
C23	H43	1.082175
C23	C25	1.385103
C24	H44	1.082173
C24	C26	1.386313
C25	H45	1.082057
C25	C26	1.387755
C26	H46	1.081435

Total SCF energy

	Value	Units
Total Energy	-1958.42590986	Eh
Nuclear Repulsion	2486.94415424	Eh
Electronic Energy	-4445.37006409	Eh
One Electron Energy	-7626.94924517	Eh
Two Electron Energy	3181.57918107	Eh
Potential Energy	-3911.04567303	Eh
Kinetic Energy	1952.61976317	Eh
Virial Ratio	2.00297352
Dispersion correction	-0.023400784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.48873	18.11150	-0.37722
y	33.92647	-33.25668	0.66979
z	-1.03181	0.61283	-0.41897
μ [Debye]			2.22528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42590986	Eh
Final Single Point Energy	-1958.44931064
Nuclear Repulsion	2486.94415424	Eh
Dispersion correction	-0.023400784	Eh

Report data

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