Permethrin_trans_CONF181_gas

Title:	Permethrin_trans_CONF181_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418010
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_CONF181_gas
Cl	2.297617	-3.411050	-4.027611
Cl	4.725872	-1.910939	-3.599053
O	-0.266988	-1.089448	1.539451
O	-1.034972	-2.414884	-0.094093
O	-1.444573	4.144941	0.798540
C	1.815096	-3.701570	0.266204
C	1.750142	-2.872175	-0.985273
C	1.313988	-2.273514	0.332228
C	3.156138	-3.967387	0.907736
C	0.860188	-4.863066	0.392598
C	2.964033	-2.365310	-1.640386
C	-0.119448	-1.955684	0.536176
C	3.278475	-2.542101	-2.917600
C	-1.589874	-0.634948	1.840198
C	-1.982225	0.527280	0.973203
C	-1.550455	1.804402	1.309203
C	-2.748832	0.342036	-0.172831
C	-1.890146	2.886364	0.509685
C	-3.077297	1.427934	-0.968681
C	-2.655848	2.704963	-0.630847
C	-1.731542	4.696338	2.011639
C	-2.870535	4.371902	2.739262
C	-0.844912	5.653981	2.487260
C	-3.112570	5.014921	3.944231
C	-1.104172	6.291033	3.689281
C	-2.235987	5.974061	4.426884
H	0.933713	-3.127484	-1.651443
H	1.994667	-1.570288	0.799664
H	3.669857	-4.781903	0.394687
H	3.817763	-3.102041	0.895528
H	3.025062	-4.260310	1.950381
H	1.314558	-5.756577	-0.038268
H	0.645703	-5.075615	1.441643
H	-0.084947	-4.692632	-0.116065
H	3.671593	-1.801923	-1.044640
H	-2.307077	-1.451972	1.750954
H	-1.545728	-0.333205	2.886531
H	-0.948487	1.959828	2.197371
H	-3.075552	-0.651802	-0.446106
H	-3.673144	1.281874	-1.859669
H	-2.912556	3.558399	-1.244401
H	-3.569740	3.632674	2.370861
H	0.037177	5.896086	1.909218
H	-4.002545	4.763051	4.505948
H	-0.410953	7.037686	4.053657
H	-2.433773	6.471791	5.366355

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	1.717347
Cl2	C13	1.719797
O3	C12	1.333677
O3	C14	1.430750
O4	C12	1.202617
O5	C18	1.366012
O5	C21	1.363084
C6	C7	1.502767
C6	C10	1.508939
C6	C9	1.510171
C6	C8	1.514864
C7	C8	1.511434
C7	C11	1.469563
C7	H27	1.084215
C8	C12	1.482346
C8	H28	1.084595
C9	H30	1.089367
C9	H29	1.091129
C9	H31	1.090914
C10	H33	1.091639
C10	H32	1.091082
C10	H34	1.086769
C11	C13	1.327179
C11	H35	1.083032
C14	C15	1.502130
C14	H36	1.090813
C14	H37	1.089867
C15	C16	1.389375
C15	C17	1.391185
C16	H38	1.084143
C16	C18	1.387538
C17	H39	1.081267
C17	C19	1.385800
C18	C20	1.385648
C19	C20	1.386562
C19	H40	1.081770
C20	H41	1.081989
C21	C23	1.389031
C21	C22	1.389964
C22	C24	1.387085
C22	H42	1.082158
C23	H43	1.082048
C23	C25	1.384885
C24	H44	1.082137
C24	C26	1.386110
C25	C26	1.387636
C25	H45	1.082041
C26	H46	1.081416

Total SCF energy

	Value	Units
Total Energy	-1958.42653269	Eh
Nuclear Repulsion	2410.36224113	Eh
Electronic Energy	-4368.78877382	Eh
One Electron Energy	-7473.88567938	Eh
Two Electron Energy	3105.09690556	Eh
Potential Energy	-3911.05024679	Eh
Kinetic Energy	1952.62371410	Eh
Virial Ratio	2.00297181
Dispersion correction	-0.021325366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.04157	16.94356	-0.09801
y	4.53204	-4.56928	-0.03724
z	32.13262	-30.90520	1.22741
μ [Debye]			3.13120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42653269	Eh
Final Single Point Energy	-1958.44785806
Nuclear Repulsion	2410.36224113	Eh
Dispersion correction	-0.021325366	Eh

Report data

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