Permethrin_trans_CONF187_gas

Title:	Permethrin_trans_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418006
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF187_gas
Cl	3.847523	-2.881596	-3.145766
Cl	5.709701	-2.322112	-1.013446
O	-1.240635	-1.831220	0.843072
O	-1.022842	-2.273074	-1.342783
O	-1.655054	3.361559	2.214428
C	1.030804	-4.376319	-0.216542
C	1.734987	-3.211944	-0.853427
C	0.673193	-2.962544	0.193278
C	1.751940	-5.207002	0.817522
C	0.097279	-5.190977	-1.077739
C	3.135718	-2.884133	-0.551653
C	-0.602178	-2.327874	-0.217240
C	4.095624	-2.720234	-1.453969
C	-2.473399	-1.138046	0.620802
C	-2.236892	0.316026	0.328551
C	-2.083796	1.209062	1.382893
C	-2.157438	0.780972	-0.979115
C	-1.843874	2.551442	1.134201
C	-1.916735	2.125430	-1.219027
C	-1.754256	3.017767	-0.171915
C	-2.173679	4.623741	2.218569
C	-1.402246	5.626453	2.788488
C	-3.443416	4.905828	1.728441
C	-1.905849	6.915488	2.869885
C	-3.929924	6.201282	1.807811
C	-3.167738	7.211376	2.376561
H	1.417990	-3.000131	-1.868385
H	1.017547	-2.671926	1.179921
H	2.376568	-4.614192	1.484801
H	1.033972	-5.745739	1.437752
H	2.394190	-5.944737	0.333978
H	-0.372530	-4.607015	-1.864801
H	0.652770	-6.002393	-1.550786
H	-0.692894	-5.640584	-0.473245
H	3.422769	-2.758239	0.485174
H	-3.042124	-1.612852	-0.179482
H	-3.029087	-1.256018	1.550797
H	-2.149168	0.867337	2.409070
H	-2.271537	0.091935	-1.804658
H	-1.847274	2.485823	-2.236750
H	-1.559343	4.063670	-0.370839
H	-0.416655	5.389909	3.167348
H	-4.050078	4.123367	1.291179
H	-1.301497	7.694160	3.316070
H	-4.918677	6.418538	1.425645
H	-3.555078	8.219283	2.436402

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	1.717489
Cl2	C13	1.719827
O3	C12	1.333624
O3	C14	1.431643
O4	C12	1.202833
O5	C21	1.364585
O5	C18	1.363390
C6	C8	1.514793
C6	C9	1.509755
C6	C7	1.502420
C6	C10	1.508906
C7	C8	1.511687
C7	H27	1.084201
C7	C11	1.469889
C8	C12	1.482532
C8	H28	1.084667
C9	H29	1.089424
C9	H31	1.091125
C9	H30	1.091055
C10	H34	1.091757
C10	H33	1.091210
C10	H32	1.086830
C11	C13	1.327575
C11	H35	1.083170
C14	C15	1.501889
C14	H37	1.089769
C14	H36	1.090570
C15	C16	1.390176
C15	C17	1.390136
C16	H38	1.083554
C16	C18	1.386144
C17	C19	1.386745
C17	H39	1.081347
C18	C20	1.389759
C19	C20	1.385319
C19	H40	1.081882
C20	H41	1.082347
C21	C22	1.387569
C21	C23	1.389975
C22	C24	1.386309
C22	H42	1.082071
C23	C25	1.386070
C23	H43	1.082350
C24	H44	1.081967
C24	C26	1.386824
C25	H45	1.082074
C25	C26	1.387333
C26	H46	1.081429

Total SCF energy

	Value	Units
Total Energy	-1958.42665782	Eh
Nuclear Repulsion	2389.79779245	Eh
Electronic Energy	-4348.22445027	Eh
One Electron Energy	-7432.82684150	Eh
Two Electron Energy	3084.60239123	Eh
Potential Energy	-3911.04113779	Eh
Kinetic Energy	1952.61447997	Eh
Virial Ratio	2.00297661
Dispersion correction	-0.021118506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.21702	29.52951	-0.68750
y	3.37597	-3.36912	0.00685
z	13.96697	-13.29350	0.67348
μ [Debye]			2.44631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42665782	Eh
Final Single Point Energy	-1958.44777633
Nuclear Repulsion	2389.79779245	Eh
Dispersion correction	-0.021118506	Eh

Report data

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