Permethrin_cis_CONF61_gas

Title:	Permethrin_cis_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418104
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_CONF61_gas
Cl	-4.315145	-0.004689	1.961188
Cl	-3.897060	-1.692766	-0.335188
O	1.338426	2.626580	-0.335677
O	-0.089960	1.423549	-1.574732
O	3.171550	-2.415170	0.162438
C	-2.207084	3.136536	0.009245
C	-2.116327	1.813103	0.713789
C	-0.848231	2.583812	0.384522
C	-2.683580	4.311214	0.830259
C	-2.660035	3.194634	-1.428504
C	-2.498420	0.558837	0.046640
C	0.136251	2.127508	-0.623462
C	-3.436892	-0.260871	0.503364
C	2.456091	2.270671	-1.158383
C	3.268353	1.196149	-0.495316
C	2.813783	-0.120259	-0.513411
C	4.451517	1.512030	0.156263
C	3.539676	-1.108148	0.137057
C	5.181079	0.512627	0.786224
C	4.729851	-0.793107	0.786844
C	1.896238	-2.759421	-0.201158
C	1.711559	-3.499061	-1.357064
C	0.817305	-2.403973	0.596598
C	0.429339	-3.889802	-1.716539
C	-0.458860	-2.791201	0.222903
C	-0.657594	-3.532286	-0.934028
H	-2.362055	1.844928	1.769269
H	-0.384214	3.060425	1.239899
H	-2.349158	4.249369	1.866832
H	-2.312308	5.250928	0.416688
H	-3.774234	4.356139	0.836028
H	-3.750458	3.197196	-1.465857
H	-2.310930	4.116093	-1.897302
H	-2.310145	2.364584	-2.034843
H	-2.011990	0.282913	-0.878875
H	2.119558	1.962292	-2.148502
H	3.043120	3.182992	-1.264429
H	1.899546	-0.363552	-1.040150
H	4.805576	2.535132	0.174305
H	6.106713	0.755824	1.291022
H	5.288725	-1.575903	1.282516
H	2.566570	-3.767531	-1.963719
H	0.976850	-1.829446	1.500251
H	0.282556	-4.470367	-2.617780
H	-1.303079	-2.515447	0.839716
H	-1.657387	-3.827585	-1.221065

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	1.721107
Cl2	C13	1.721989
O3	C12	1.333086
O3	C14	1.432722
O4	C12	1.204842
O5	C18	1.358112
O5	C21	1.370084
C6	C8	1.514205
C6	C10	1.508530
C6	C9	1.510292
C6	C7	1.502030
C7	H27	1.084174
C7	C11	1.471144
C7	C8	1.520025
C8	C12	1.481030
C8	H28	1.083578
C9	H29	1.090938
C9	H31	1.091594
C9	H30	1.091763
C10	H33	1.091207
C10	H32	1.091066
C10	H34	1.085842
C11	C13	1.327120
C11	H35	1.081354
C14	H36	1.090270
C14	H37	1.090036
C14	C15	1.501341
C15	C16	1.392800
C15	C17	1.387160
C16	H38	1.082809
C16	C18	1.387787
C17	C19	1.388495
C17	H39	1.082784
C18	C20	1.392117
C19	H40	1.082019
C19	C20	1.381502
C20	H41	1.082035
C21	C22	1.384663
C21	C23	1.388112
C22	H42	1.082197
C22	C24	1.387800
C23	H43	1.082647
C23	C25	1.384988
C24	H44	1.082052
C24	C26	1.386205
C25	H45	1.081297
C25	C26	1.388233
C26	H46	1.081285

Total SCF energy

	Value	Units
Total Energy	-1958.42531761	Eh
Nuclear Repulsion	2604.24349114	Eh
Electronic Energy	-4562.66880874	Eh
One Electron Energy	-7861.80963804	Eh
Two Electron Energy	3299.14082930	Eh
Potential Energy	-3911.03831083	Eh
Kinetic Energy	1952.61299322	Eh
Virial Ratio	2.00297669
Dispersion correction	-0.025197565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.60759	-15.33959	0.26800
y	19.55029	-18.42440	1.12589
z	-6.58729	6.66980	0.08251
μ [Debye]			2.94921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42531761	Eh
Final Single Point Energy	-1958.45051517
Nuclear Repulsion	2604.24349114	Eh
Dispersion correction	-0.025197565	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License