Permethrin_cis_CONF24_gas

Title:	Permethrin_cis_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411329
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF24_gas
Cl	-4.027654	-0.973847	0.741546
Cl	-3.343522	-1.566993	-1.991844
O	1.430714	2.586098	0.158543
O	0.157299	2.086321	-1.618306
O	3.036635	-2.136304	0.946111
C	-2.182031	2.902584	0.312250
C	-2.046262	1.414909	0.452256
C	-0.815714	2.304091	0.567848
C	-2.794006	3.638842	1.480437
C	-2.535677	3.510512	-1.021979
C	-2.269303	0.501267	-0.677000
C	0.267398	2.302394	-0.440347
C	-3.100702	-0.531623	-0.638301
C	2.631294	2.534855	-0.596202
C	3.419679	1.284106	-0.309279
C	2.816293	0.146823	0.206505
C	4.780478	1.271139	-0.595394
C	3.569700	-1.002390	0.417153
C	5.524648	0.124541	-0.370353
C	4.927411	-1.019406	0.131894
C	1.711769	-2.416509	0.748763
C	1.164402	-2.455008	-0.527781
C	0.935983	-2.708610	1.859084
C	-0.172508	-2.781739	-0.683019
C	-0.399797	-3.044719	1.688474
C	-0.960048	-3.076984	0.421203
H	-2.361146	1.016421	1.409758
H	-0.448733	2.419778	1.580692
H	-2.540243	3.176755	2.435136
H	-2.449949	4.674064	1.510789
H	-3.881974	3.650218	1.397634
H	-2.096414	2.997102	-1.871557
H	-3.619287	3.500186	-1.148873
H	-2.208309	4.550730	-1.061251
H	-1.739448	0.670294	-1.604133
H	2.418444	2.608710	-1.664848
H	3.210517	3.413777	-0.308447
H	1.764169	0.143018	0.456614
H	5.261857	2.157871	-0.990042
H	6.583973	0.118647	-0.590288
H	5.501468	-1.919220	0.308047
H	1.776345	-2.228754	-1.391686
H	1.381025	-2.675999	2.844873
H	-0.603134	-2.804711	-1.674783
H	-1.005399	-3.275588	2.554853
H	-2.002791	-3.331830	0.291088

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	1.720110
Cl2	C13	1.721346
O3	C12	1.338828
O3	C14	1.419034
O4	C12	1.202662
O5	C21	1.368478
O5	C18	1.360043
C6	C7	1.500404
C6	C8	1.513389
C6	C10	1.508247
C6	C9	1.510381
C7	C8	1.522582
C7	H27	1.083861
C7	C11	1.469595
C8	H28	1.083472
C8	C12	1.479727
C9	H29	1.090583
C9	H31	1.091174
C9	H30	1.091321
C10	H34	1.091222
C10	H33	1.091063
C10	H32	1.085507
C11	H35	1.081153
C11	C13	1.326493
C14	H36	1.092137
C14	H37	1.091241
C14	C15	1.506071
C15	C16	1.386910
C15	C17	1.390613
C16	H38	1.081450
C16	C18	1.390210
C17	H39	1.083405
C17	C19	1.385323
C18	C20	1.387459
C19	C20	1.384759
C19	H40	1.081931
C20	H41	1.081775
C21	C23	1.385633
C21	C22	1.389481
C22	C24	1.384984
C22	H42	1.082588
C23	H43	1.082084
C23	C25	1.387943
C24	H44	1.081463
C24	C26	1.388054
C25	H45	1.081974
C25	C26	1.385965
C26	H46	1.081291

Total SCF energy

	Value	Units
Total Energy	-1958.42487699	Eh
Nuclear Repulsion	2645.80304011	Eh
Electronic Energy	-4604.22791711	Eh
One Electron Energy	-7944.80833998	Eh
Two Electron Energy	3340.58042287	Eh
Potential Energy	-3911.04035908	Eh
Kinetic Energy	1952.61548209	Eh
Virial Ratio	2.00297519
Dispersion correction	-0.026474336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.15553	-13.00964	0.14589
y	20.96489	-19.91716	1.04772
z	4.86179	-4.40207	0.45972
μ [Debye]			2.93173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42487699	Eh
Final Single Point Energy	-1958.45135133
Nuclear Repulsion	2645.80304011	Eh
Dispersion correction	-0.026474336	Eh

Report data

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