Permethrin_cis_CONF136_gas

Title:	Permethrin_cis_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418191
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_CONF136_gas
Cl	-5.448029	2.495826	0.293021
Cl	-5.122210	-0.360887	0.510750
O	0.942861	2.162335	1.516354
O	-0.169700	0.464794	0.584760
O	4.117005	-2.432115	-0.354280
C	-1.351582	2.738560	-1.224432
C	-2.347875	2.547721	-0.118139
C	-0.873559	2.733178	0.212436
C	-1.343594	4.088836	-1.901884
C	-1.025308	1.604689	-2.164333
C	-3.048976	1.274730	0.095359
C	-0.033120	1.646971	0.763272
C	-4.358827	1.162154	0.276251
C	1.900233	1.246184	2.045469
C	2.830987	0.732825	0.982912
C	3.001395	-0.633135	0.814515
C	3.530552	1.624314	0.176896
C	3.869551	-1.109096	-0.160675
C	4.395382	1.140786	-0.791370
C	4.566961	-0.222228	-0.969339
C	3.175938	-3.378385	-0.065539
C	1.843231	-3.241062	-0.435115
C	3.616658	-4.532201	0.565930
C	0.955390	-4.269275	-0.158866
C	2.719659	-5.556767	0.825542
C	1.385586	-5.429315	0.469345
H	-2.941278	3.424265	0.114842
H	-0.625669	3.707943	0.615683
H	-1.591433	4.896155	-1.211739
H	-0.361409	4.304056	-2.326168
H	-2.071311	4.113856	-2.714573
H	-1.751194	1.589248	-2.978754
H	-0.037147	1.750883	-2.603224
H	-1.031216	0.625955	-1.695016
H	-2.475140	0.358813	0.109402
H	2.447539	1.826112	2.789115
H	1.403988	0.420729	2.560006
H	2.443866	-1.320817	1.437756
H	3.400235	2.691614	0.302917
H	4.941245	1.831025	-1.421054
H	5.237481	-0.605274	-1.727136
H	1.496412	-2.341081	-0.926766
H	4.658906	-4.622249	0.842611
H	-0.082760	-4.160172	-0.443196
H	3.067911	-6.456248	1.315863
H	0.686313	-6.227557	0.677734

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	1.722011
Cl2	C13	1.719708
O3	C12	1.336141
O3	C14	1.426834
O4	C12	1.203355
O5	C21	1.365432
O5	C18	1.359815
C6	C7	1.500968
C6	C9	1.510712
C6	C8	1.514307
C6	C10	1.508487
C7	C8	1.522262
C7	H27	1.083853
C7	C11	1.468887
C8	H28	1.083616
C8	C12	1.479731
C9	H30	1.091340
C9	H29	1.090637
C9	H31	1.091174
C10	H33	1.091082
C10	H34	1.085455
C10	H32	1.091069
C11	H35	1.080920
C11	C13	1.327066
C14	H36	1.090353
C14	H37	1.091963
C14	C15	1.502953
C15	C16	1.386810
C15	C17	1.390613
C16	H38	1.082670
C16	C18	1.389687
C17	H39	1.082586
C17	C19	1.385377
C18	C20	1.388111
C19	C20	1.385251
C19	H40	1.082081
C20	H41	1.081932
C21	C22	1.389803
C21	C23	1.387184
C22	C24	1.386289
C22	H42	1.082576
C23	H43	1.082101
C23	C25	1.386269
C24	C26	1.387592
C24	H44	1.081898
C25	C26	1.386676
C25	H45	1.082017
C26	H46	1.081480

Total SCF energy

	Value	Units
Total Energy	-1958.42549540	Eh
Nuclear Repulsion	2497.79250454	Eh
Electronic Energy	-4456.21799995	Eh
One Electron Energy	-7648.88356958	Eh
Two Electron Energy	3192.66556964	Eh
Potential Energy	-3911.04457643	Eh
Kinetic Energy	1952.61908103	Eh
Virial Ratio	2.00297365
Dispersion correction	-0.022484994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.96949	-29.31146	0.65803
y	1.98261	-1.23222	0.75039
z	-9.53084	9.44289	-0.08795
μ [Debye]			2.54664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4254954	Eh
Final Single Point Energy	-1958.4479804
Nuclear Repulsion	2497.79250454	Eh
Dispersion correction	-0.022484994	Eh

Report data

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