Permethrin_trans_CONF518_gas

Title:	Permethrin_trans_CONF518_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461235
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_CONF518_gas
Cl	2.611797	-2.595853	-3.077412
Cl	5.085857	-3.720274	-2.104137
O	-0.296397	-0.010535	-1.338759
O	-1.137076	-2.057136	-1.002379
O	-2.478878	2.801961	2.450082
C	1.255002	-2.178952	1.034485
C	1.558277	-2.985933	-0.186682
C	1.108225	-1.558450	-0.345129
C	2.403506	-1.649298	1.859321
C	0.037808	-2.528520	1.855046
C	2.944568	-3.369505	-0.534563
C	-0.225894	-1.278150	-0.919356
C	3.474602	-3.242629	-1.743307
C	-1.572089	0.456597	-1.768778
C	-2.466837	0.760376	-0.599530
C	-2.038527	1.664945	0.367112
C	-3.705308	0.148779	-0.471686
C	-2.859644	1.964455	1.444440
C	-4.519215	0.454111	0.609437
C	-4.106331	1.363809	1.566839
C	-1.723539	3.906894	2.189304
C	-1.959736	4.727384	1.092679
C	-0.732523	4.227536	3.106209
C	-1.187757	5.864977	0.917039
C	0.024124	5.374635	2.923958
C	-0.193500	6.194247	1.826761
H	0.804275	-3.723566	-0.451505
H	1.870227	-0.831321	-0.601042
H	2.728570	-2.391612	2.591269
H	3.268124	-1.381098	1.251077
H	2.096735	-0.757973	2.408788
H	-0.760866	-2.966827	1.262333
H	0.312395	-3.247263	2.629265
H	-0.362559	-1.643435	2.352904
H	3.566704	-3.808069	0.237124
H	-1.357097	1.364011	-2.333941
H	-2.044556	-0.258914	-2.444042
H	-1.062996	2.128543	0.279432
H	-4.025850	-0.576938	-1.207434
H	-5.484760	-0.023450	0.709599
H	-4.735327	1.607281	2.412854
H	-2.741384	4.484931	0.384381
H	-0.565727	3.580654	3.957474
H	-1.372855	6.502811	0.062821
H	0.794313	5.622558	3.642414
H	0.402280	7.085468	1.684511

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	1.715397
Cl2	C13	1.718862
O3	C12	1.337055
O3	C14	1.424963
O4	C12	1.201651
O5	C21	1.363605
O5	C18	1.362980
C6	C9	1.509950
C6	C7	1.494805
C6	C10	1.508999
C6	C8	1.519836
C7	C11	1.479848
C7	H27	1.087544
C7	C8	1.505111
C8	H28	1.083907
C8	C12	1.479249
C9	H31	1.091092
C9	H30	1.090622
C9	H29	1.091991
C10	H34	1.091573
C10	H33	1.091515
C10	H32	1.086877
C11	C13	1.325932
C11	H35	1.083925
C14	C15	1.503328
C14	H36	1.090427
C14	H37	1.091404
C15	C17	1.387157
C15	C16	1.391435
C16	H38	1.083638
C16	C18	1.387291
C17	C19	1.387263
C17	H39	1.082006
C18	C20	1.389239
C19	C20	1.383706
C19	H40	1.081838
C20	H41	1.081969
C21	C22	1.389813
C21	C23	1.387674
C22	H42	1.082332
C22	C24	1.385972
C23	H43	1.082095
C23	C25	1.386206
C24	H44	1.082027
C24	C26	1.387285
C25	H45	1.082052
C25	C26	1.386710
C26	H46	1.081417

Total SCF energy

	Value	Units
Total Energy	-1958.42448693	Eh
Nuclear Repulsion	2496.96116158	Eh
Electronic Energy	-4455.38564850	Eh
One Electron Energy	-7647.22855883	Eh
Two Electron Energy	3191.84291033	Eh
Potential Energy	-3911.05634404	Eh
Kinetic Energy	1952.63185711	Eh
Virial Ratio	2.00296658
Dispersion correction	-0.022981735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.66109	19.72639	0.06530
y	17.81876	-17.21399	0.60477
z	24.29670	-23.82643	0.47027
μ [Debye]			1.95432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42448693	Eh
Final Single Point Energy	-1958.44746866
Nuclear Repulsion	2496.96116158	Eh
Dispersion correction	-0.022981735	Eh

Report data

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