Permethrin_cis_CONF10_gas

Title:	Permethrin_cis_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460970
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF10_gas
Cl	-3.913393	-1.175094	0.058258
Cl	-2.508354	-1.626331	-2.419579
O	1.347940	2.633460	0.620446
O	0.261860	2.490438	-1.332322
O	2.601843	-2.248593	-0.088846
C	-2.332768	2.701659	0.363062
C	-1.989815	1.242169	0.417201
C	-0.929601	2.289909	0.743595
C	-3.171865	3.241787	1.497849
C	-2.639081	3.359231	-0.959889
C	-1.906823	0.407230	-0.791605
C	0.249179	2.484901	-0.129321
C	-2.675365	-0.649766	-1.014409
C	2.609209	2.693164	-0.028519
C	3.294252	1.351334	-0.073839
C	2.580818	0.161837	-0.024649
C	4.678067	1.316016	-0.204278
C	3.251503	-1.052983	-0.101673
C	5.335931	0.100025	-0.295220
C	4.631927	-1.090822	-0.239238
C	1.399691	-2.362159	0.553896
C	0.331521	-2.895962	-0.149346
C	1.259247	-2.002453	1.888896
C	-0.883966	-3.080546	0.492689
C	0.036032	-2.180451	2.514852
C	-1.039491	-2.718878	1.821632
H	-2.345344	0.712698	1.294425
H	-0.692379	2.362692	1.798344
H	-2.986851	4.307283	1.643164
H	-4.233527	3.113279	1.282603
H	-2.962467	2.736517	2.441389
H	-2.069573	2.960428	-1.792855
H	-3.698503	3.229792	-1.186289
H	-2.440819	4.430731	-0.906754
H	-1.180244	0.650643	-1.555194
H	2.504732	3.095201	-1.038618
H	3.209628	3.395311	0.551221
H	1.504227	0.160260	0.076220
H	5.244620	2.239009	-0.233218
H	6.413049	0.077206	-0.394573
H	5.139596	-2.044248	-0.297941
H	0.455036	-3.164706	-1.190057
H	2.099152	-1.589919	2.433484
H	-1.716814	-3.498229	-0.056746
H	-0.072999	-1.902199	3.554971
H	-1.992680	-2.856750	2.313433

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	1.720261
Cl2	C13	1.719324
O3	C14	1.419690
O3	C12	1.338468
O4	C12	1.203081
O5	C18	1.360774
O5	C21	1.367912
C6	C7	1.500220
C6	C8	1.511033
C6	C10	1.508784
C6	C9	1.511146
C7	C8	1.525892
C7	H27	1.084556
C7	C11	1.471470
C8	H28	1.083544
C8	C12	1.479705
C9	H29	1.091159
C9	H30	1.090858
C9	H31	1.090602
C10	H34	1.090983
C10	H33	1.091048
C10	H32	1.084996
C11	H35	1.081774
C11	C13	1.325722
C14	C15	1.507264
C14	H37	1.090693
C14	H36	1.092176
C15	C16	1.387916
C15	C17	1.390398
C16	H38	1.081307
C16	C18	1.389798
C17	H39	1.083391
C17	C19	1.385529
C18	C20	1.387777
C19	H40	1.081931
C19	C20	1.384512
C20	H41	1.081756
C21	C22	1.385815
C21	C23	1.389726
C22	H42	1.081924
C22	C24	1.386971
C23	C25	1.385554
C23	H43	1.082682
C24	C26	1.386031
C24	H44	1.081653
C25	C26	1.388239
C25	H45	1.082201
C26	H46	1.081409

Total SCF energy

	Value	Units
Total Energy	-1958.42411785	Eh
Nuclear Repulsion	2683.06238061	Eh
Electronic Energy	-4641.48649846	Eh
One Electron Energy	-8019.34086635	Eh
Two Electron Energy	3377.85436789	Eh
Potential Energy	-3911.03384772	Eh
Kinetic Energy	1952.60972987	Eh
Virial Ratio	2.00297775
Dispersion correction	-0.027794717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.46294	-9.36213	0.10080
y	20.87044	-19.98130	0.88914
z	11.86001	-10.90009	0.95992
μ [Debye]			3.33564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42411785	Eh
Final Single Point Energy	-1958.45191257
Nuclear Repulsion	2683.06238061	Eh
Dispersion correction	-0.027794717	Eh

Report data

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