Permethrin_trans_CONF93_gas

Title:	Permethrin_trans_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461270
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_CONF93_gas
Cl	2.491408	-5.517262	0.184211
Cl	4.386401	-5.339709	-1.983488
O	-1.168119	-0.750043	-1.955965
O	-1.097619	-2.040935	-0.129142
O	-1.031943	3.456642	0.749634
C	1.913998	-1.065269	-0.306908
C	1.779915	-2.538407	-0.578761
C	0.913076	-1.557454	-1.332696
C	3.099751	-0.298799	-0.843320
C	1.442537	-0.552606	1.032792
C	2.804835	-3.294854	-1.307524
C	-0.539568	-1.509039	-1.048529
C	3.169355	-4.547143	-1.060330
C	-2.533796	-0.449537	-1.693109
C	-2.687328	0.503763	-0.539170
C	-1.824099	1.585528	-0.412579
C	-3.703612	0.328628	0.389110
C	-1.964589	2.467472	0.647490
C	-3.849714	1.227424	1.434832
C	-2.981684	2.296668	1.579979
C	-1.384774	4.693257	1.205454
C	-2.553628	5.327692	0.801456
C	-0.494988	5.333464	2.055860
C	-2.827063	6.605331	1.264142
C	-0.776013	6.615569	2.501603
C	-1.944497	7.254716	2.115238
H	1.255027	-3.091860	0.191346
H	1.176755	-1.353802	-2.365005
H	3.388433	-0.598044	-1.850364
H	2.871160	0.767365	-0.878494
H	3.968236	-0.430582	-0.196065
H	2.270567	-0.570297	1.743299
H	1.095242	0.479635	0.952866
H	0.632613	-1.143376	1.453076
H	3.314706	-2.804538	-2.127715
H	-2.898275	0.002624	-2.616592
H	-3.108790	-1.361014	-1.515881
H	-1.024486	1.746342	-1.125367
H	-4.368729	-0.521653	0.309635
H	-4.636334	1.081094	2.163020
H	-3.089404	2.978267	2.413475
H	-3.242622	4.832798	0.129249
H	0.411821	4.826354	2.358037
H	-3.737260	7.098063	0.948724
H	-0.078714	7.112593	3.162857
H	-2.163806	8.252464	2.469953

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	1.717447
Cl2	C13	1.720925
O3	C14	1.422839
O3	C12	1.339624
O4	C12	1.199836
O5	C21	1.364360
O5	C18	1.363349
C6	C10	1.509932
C6	C9	1.510372
C6	C7	1.504001
C6	C8	1.515365
C7	H27	1.083920
C7	C11	1.467572
C7	C8	1.510661
C8	H28	1.084741
C8	C12	1.480969
C9	H31	1.091133
C9	H29	1.089506
C9	H30	1.090961
C10	H32	1.091223
C10	H33	1.092027
C10	H34	1.087026
C11	C13	1.327482
C11	H35	1.083093
C14	C15	1.504636
C14	H36	1.090924
C14	H37	1.092162
C15	C16	1.389750
C15	C17	1.387519
C16	H38	1.083194
C16	C18	1.386113
C17	C19	1.386620
C17	H39	1.082439
C18	C20	1.390393
C19	H40	1.081869
C19	C20	1.384856
C20	H41	1.082080
C21	C22	1.389943
C21	C23	1.387362
C22	H42	1.082356
C22	C24	1.386076
C23	C25	1.386166
C23	H43	1.082023
C24	C26	1.387439
C24	H44	1.082004
C25	H45	1.081904
C25	C26	1.386774
C26	H46	1.081397

Total SCF energy

	Value	Units
Total Energy	-1958.42583101	Eh
Nuclear Repulsion	2445.62492574	Eh
Electronic Energy	-4404.05075675	Eh
One Electron Energy	-7544.42755872	Eh
Two Electron Energy	3140.37680197	Eh
Potential Energy	-3911.04232298	Eh
Kinetic Energy	1952.61649197	Eh
Virial Ratio	2.00297516
Dispersion correction	-0.022598990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.89943	16.46774	-0.43170
y	40.41553	-39.05101	1.36452
z	8.02081	-8.19528	-0.17447
μ [Debye]			3.66470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42583101	Eh
Final Single Point Energy	-1958.44843
Nuclear Repulsion	2445.62492574	Eh
Dispersion correction	-0.022598990	Eh

Report data

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