Permethrin_trans_CONF86_gas

Title:	Permethrin_trans_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461265
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_CONF86_gas
Cl	-0.045430	-0.771146	1.917662
Cl	1.666065	-1.982798	3.906442
O	-1.395192	-2.001441	-1.606479
O	0.212015	-0.548110	-2.168986
O	-1.760132	3.387011	-0.020819
C	2.162533	-2.829983	-1.239079
C	1.930548	-1.837843	-0.150963
C	0.743098	-2.468109	-0.848966
C	2.591909	-4.227449	-0.861583
C	2.750562	-2.354133	-2.544702
C	2.172182	-2.125415	1.278985
C	-0.133420	-1.564817	-1.625642
C	1.372067	-1.684675	2.241734
C	-2.409991	-1.068953	-1.993526
C	-2.614740	-0.067650	-0.892378
C	-2.120787	1.222695	-1.016898
C	-3.227123	-0.461940	0.293638
C	-2.215140	2.106172	0.051607
C	-3.338075	0.431856	1.345129
C	-2.821911	1.714294	1.235472
C	-0.576140	3.672533	-0.636890
C	0.509933	2.805648	-0.625741
C	-0.478207	4.915893	-1.246767
C	1.688845	3.191923	-1.244815
C	0.712059	5.292858	-1.847290
C	1.799300	4.431617	-1.856162
H	2.095462	-0.801179	-0.435218
H	0.212337	-3.230364	-0.290456
H	2.314601	-4.936396	-1.642577
H	3.675789	-4.278336	-0.741063
H	2.136929	-4.568635	0.068774
H	2.419362	-2.986558	-3.369929
H	2.479048	-1.328359	-2.780336
H	3.839473	-2.413928	-2.501095
H	3.050700	-2.689750	1.568710
H	-2.159753	-0.583950	-2.938208
H	-3.301328	-1.676691	-2.145739
H	-1.635378	1.525288	-1.935833
H	-3.608432	-1.470047	0.397277
H	-3.815249	0.126882	2.266873
H	-2.887993	2.413460	2.058513
H	0.444039	1.836712	-0.148302
H	-1.333011	5.579347	-1.242658
H	2.529533	2.510889	-1.244219
H	0.783990	6.263979	-2.318994
H	2.724012	4.724558	-2.334349

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	1.717223
Cl2	C13	1.716556
O3	C12	1.335319
O3	C14	1.431487
O4	C12	1.203429
O5	C18	1.361186
O5	C21	1.364882
C6	C9	1.509893
C6	C10	1.508928
C6	C8	1.515895
C6	C7	1.490690
C7	H27	1.087506
C7	C11	1.478457
C7	C8	1.514754
C8	H28	1.083823
C8	C12	1.479002
C9	H30	1.091746
C9	H31	1.090403
C9	H29	1.090622
C10	H32	1.091171
C10	H34	1.091423
C10	H33	1.086948
C11	H35	1.083609
C11	C13	1.327148
C14	H36	1.090995
C14	H37	1.089493
C14	C15	1.502350
C15	C17	1.391802
C15	C16	1.387258
C16	H38	1.082417
C16	C18	1.389654
C17	H39	1.082782
C17	C19	1.384491
C18	C20	1.386822
C19	H40	1.081812
C19	C20	1.386758
C20	H41	1.081941
C21	C22	1.389665
C21	C23	1.388339
C22	C24	1.386468
C22	H42	1.082186
C23	H43	1.082071
C23	C25	1.385447
C24	H44	1.081926
C24	C26	1.386646
C25	C26	1.387050
C25	H45	1.082014
C26	H46	1.081466

Total SCF energy

	Value	Units
Total Energy	-1958.42349130	Eh
Nuclear Repulsion	2672.28295181	Eh
Electronic Energy	-4630.70644311	Eh
One Electron Energy	-7998.12514257	Eh
Two Electron Energy	3367.41869946	Eh
Potential Energy	-3911.05820033	Eh
Kinetic Energy	1952.63470903	Eh
Virial Ratio	2.00296460
Dispersion correction	-0.027025756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.03196	-6.75776	0.27419
y	-2.68595	1.74360	-0.94234
z	-25.52004	25.21477	-0.30528
μ [Debye]			2.61248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4234913	Eh
Final Single Point Energy	-1958.45051705
Nuclear Repulsion	2672.28295181	Eh
Dispersion correction	-0.027025756	Eh

Report data

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