Permethrin_trans_CONF14_gas

Title:	Permethrin_trans_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418031
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_CONF14_gas
Cl	3.078550	-0.173856	-2.352782
Cl	4.524623	0.699532	-0.015024
O	-1.928337	-1.988841	1.231851
O	-1.488923	-2.203350	-0.951662
O	-2.543047	3.038548	0.735906
C	1.236141	-3.323739	0.143373
C	1.407090	-1.908096	-0.329236
C	0.296914	-2.247236	0.643043
C	2.197778	-3.890394	1.160915
C	0.771343	-4.348719	-0.862459
C	2.514000	-1.058691	0.127215
C	-1.108764	-2.146710	0.185382
C	3.272421	-0.295566	-0.649174
C	-3.309408	-1.803504	0.943998
C	-3.606748	-0.442658	0.376429
C	-2.911395	0.671257	0.825588
C	-4.611994	-0.287931	-0.569916
C	-3.208260	1.925953	0.311133
C	-4.924175	0.973143	-1.051943
C	-4.219275	2.086910	-0.623845
C	-1.178357	3.002557	0.797147
C	-0.413180	2.368897	-0.175206
C	-0.567352	3.666739	1.850690
C	0.968828	2.405764	-0.082564
C	0.817200	3.697370	1.928183
C	1.591921	3.064342	0.967807
H	1.071879	-1.730896	-1.344801
H	0.450613	-1.948146	1.674054
H	1.753523	-4.753270	1.659287
H	3.117055	-4.222300	0.675981
H	2.472219	-3.176254	1.936307
H	1.637377	-4.804599	-1.344953
H	0.210583	-5.146060	-0.370907
H	0.140468	-3.926735	-1.640136
H	2.734396	-1.030987	1.187133
H	-3.674414	-2.583336	0.271729
H	-3.807768	-1.930964	1.906218
H	-2.128140	0.569091	1.566798
H	-5.144102	-1.155061	-0.940312
H	-5.705639	1.088980	-1.791066
H	-4.439840	3.072283	-1.012136
H	-0.886951	1.854453	-1.001446
H	-1.177282	4.156688	2.598324
H	1.559594	1.922022	-0.848194
H	1.290575	4.217056	2.750958
H	2.671181	3.083175	1.031751

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	1.718918
Cl2	C13	1.720574
O3	C14	1.422873
O3	C12	1.338551
O4	C12	1.200249
O5	C21	1.366537
O5	C18	1.364114
C6	C8	1.513498
C6	C7	1.502208
C6	C10	1.509410
C6	C9	1.510376
C7	C11	1.468021
C7	C8	1.514210
C7	H27	1.084038
C8	H28	1.084464
C8	C12	1.481718
C9	H31	1.089287
C9	H30	1.091051
C9	H29	1.091005
C10	H33	1.091709
C10	H32	1.091165
C10	H34	1.086672
C11	C13	1.326779
C11	H35	1.082944
C14	H36	1.092389
C14	C15	1.504143
C14	H37	1.091089
C15	C16	1.387828
C15	C17	1.389255
C16	C18	1.388184
C16	H38	1.083198
C17	H39	1.082703
C17	C19	1.385682
C18	C20	1.386450
C19	H40	1.081854
C19	C20	1.385868
C20	H41	1.081840
C21	C22	1.390141
C21	C23	1.387234
C22	H42	1.082490
C22	C24	1.385600
C23	H43	1.082137
C23	C25	1.387057
C24	C26	1.387533
C24	H44	1.081296
C25	C26	1.386809
C25	H45	1.082181
C26	H46	1.081317

Total SCF energy

	Value	Units
Total Energy	-1958.42649499	Eh
Nuclear Repulsion	2623.55688204	Eh
Electronic Energy	-4581.98337703	Eh
One Electron Energy	-7900.26629715	Eh
Two Electron Energy	3318.28292012	Eh
Potential Energy	-3911.04824275	Eh
Kinetic Energy	1952.62174776	Eh
Virial Ratio	2.00297280
Dispersion correction	-0.025874789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.09735	16.97505	-0.12230
y	-16.51929	15.58186	-0.93744
z	9.29881	-8.56071	0.73810
μ [Debye]			3.04861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42649499	Eh
Final Single Point Energy	-1958.45236978
Nuclear Repulsion	2623.55688204	Eh
Dispersion correction	-0.025874789	Eh

Report data

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