Permethrin_trans_CONF124_gas

Title:	Permethrin_trans_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461137
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_CONF124_gas
Cl	2.017165	-6.005750	-2.206713
Cl	4.577187	-5.084073	-3.166881
O	-0.029642	-0.063317	-1.342717
O	-0.893470	-2.006954	-0.638748
O	-1.243527	4.376678	1.450005
C	1.990183	-2.439404	0.483430
C	1.847152	-3.177379	-0.816354
C	1.478067	-1.708991	-0.739409
C	3.362675	-2.036917	0.968855
C	1.058643	-2.811459	1.611575
C	3.010212	-3.571431	-1.620692
C	0.058068	-1.313426	-0.885180
C	3.169221	-4.733057	-2.242525
C	-1.332861	0.512493	-1.473882
C	-1.754394	1.180374	-0.196258
C	-1.352888	2.487361	0.056609
C	-2.525258	0.507704	0.744883
C	-1.710803	3.112373	1.240324
C	-2.878236	1.140807	1.927697
C	-2.474765	2.440324	2.186834
C	-2.077943	5.336288	1.944082
C	-3.419276	5.414446	1.588408
C	-1.519106	6.284612	2.789747
C	-4.196240	6.446496	2.091580
C	-2.306339	7.315660	3.277408
C	-3.648498	7.399737	2.937065
H	0.997920	-3.849581	-0.861492
H	2.179789	-1.011189	-1.182693
H	4.017168	-1.685848	0.171954
H	3.280649	-1.228699	1.697191
H	3.858029	-2.877309	1.457874
H	1.520373	-3.590245	2.221148
H	0.873479	-1.951308	2.258147
H	0.097888	-3.183269	1.266017
H	3.817800	-2.858185	-1.730940
H	-1.236444	1.243912	-2.275976
H	-2.057642	-0.241073	-1.783509
H	-0.756612	3.030558	-0.666856
H	-2.839138	-0.509999	0.556924
H	-3.472883	0.614443	2.662339
H	-2.751640	2.925328	3.114084
H	-3.855766	4.681993	0.921788
H	-0.472521	6.211417	3.054846
H	-5.239813	6.506104	1.811588
H	-1.865988	8.054212	3.934214
H	-4.261097	8.202887	3.323463

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	1.717051
Cl2	C13	1.720469
O3	C12	1.334094
O3	C14	1.430783
O4	C12	1.202969
O5	C18	1.364104
O5	C21	1.364263
C6	C9	1.510420
C6	C8	1.513638
C6	C7	1.501500
C6	C10	1.509604
C7	H27	1.084015
C7	C11	1.467973
C7	C8	1.516017
C8	C12	1.481256
C8	H28	1.084363
C9	H29	1.089340
C9	H30	1.091063
C9	H31	1.091226
C10	H32	1.091458
C10	H34	1.086602
C10	H33	1.091879
C11	C13	1.327153
C11	H35	1.083085
C14	H36	1.089782
C14	C15	1.502025
C14	H37	1.090430
C15	C16	1.390455
C15	C17	1.390130
C16	C18	1.385613
C16	H38	1.083517
C17	H39	1.081466
C17	C19	1.387250
C18	C20	1.389665
C19	H40	1.081833
C19	C20	1.385166
C20	H41	1.082442
C21	C22	1.389887
C21	C23	1.388080
C22	C24	1.386356
C22	H42	1.082309
C23	C25	1.385860
C23	H43	1.082116
C24	C26	1.386915
C24	H44	1.082124
C25	H45	1.082018
C25	C26	1.387189
C26	H46	1.081495

Total SCF energy

	Value	Units
Total Energy	-1958.42683038	Eh
Nuclear Repulsion	2376.63961856	Eh
Electronic Energy	-4335.06644895	Eh
One Electron Energy	-7406.36866752	Eh
Two Electron Energy	3071.30221858	Eh
Potential Energy	-3911.04307020	Eh
Kinetic Energy	1952.61623982	Eh
Virial Ratio	2.00297580
Dispersion correction	-0.021254614	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.87662	16.71089	-0.16573
y	32.42065	-31.42077	0.99988
z	25.43669	-24.82327	0.61342
μ [Debye]			3.01126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42683038	Eh
Final Single Point Energy	-1958.448085
Nuclear Repulsion	2376.63961856	Eh
Dispersion correction	-0.021254614	Eh

Report data

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