Allethrin_RS_CONF38_gas

Title:	Allethrin_RS_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453670
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF38_gas
O	-0.378786	0.446175	0.478301
O	0.676482	-1.507807	0.192347
O	-4.712651	1.420040	1.561895
C	2.911597	0.271727	-1.077832
C	3.294156	0.175328	0.366282
C	1.868380	0.570345	-0.017811
C	2.829701	-0.968053	-1.933826
C	3.407627	1.477989	-1.840836
C	3.619120	-1.097884	1.034842
C	0.702356	-0.304419	0.222543
C	4.641519	-1.308578	1.868624
C	-1.623740	-0.198448	0.753741
C	5.656468	-0.285899	2.282975
C	4.850101	-2.661961	2.482038
C	-2.422328	0.632336	1.750106
C	-2.483685	-0.251364	-0.487661
C	-3.682730	0.312886	-0.289746
C	-3.758880	0.870809	1.072786
C	-1.984794	-0.892838	-1.730710
C	-4.813002	0.451965	-1.260227
C	-4.627251	1.654694	-2.137131
C	-4.532024	1.618631	-3.458829
H	3.853380	1.029241	0.732327
H	1.640226	1.621261	0.115405
H	2.156941	-0.803998	-2.777833
H	3.817830	-1.191612	-2.339215
H	2.482431	-1.848477	-1.403187
H	4.404414	1.292262	-2.244936
H	2.747139	1.710443	-2.678288
H	3.467078	2.366279	-1.210438
H	2.966561	-1.936483	0.829934
H	-1.436049	-1.210612	1.121340
H	5.512101	0.692633	1.831424
H	6.663362	-0.619001	2.020398
H	5.649107	-0.154077	3.367456
H	5.836646	-3.060794	2.233133
H	4.103697	-3.381954	2.150230
H	4.802409	-2.609420	3.572799
H	-1.936983	1.590086	1.946581
H	-2.560474	0.138744	2.712476
H	-2.765254	-0.983625	-2.483140
H	-1.178133	-0.301647	-2.169906
H	-1.573618	-1.881524	-1.524492
H	-5.743614	0.555031	-0.695482
H	-4.909162	-0.446722	-1.873394
H	-4.563323	2.608029	-1.622106
H	-4.394544	2.518935	-4.041694
H	-4.592610	0.688372	-4.011199

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.340773
O1	C12	1.428746
O2	C10	1.204045
O3	C18	1.204393
C4	C6	1.516944
C4	C8	1.511056
C4	C5	1.497034
C4	C7	1.508803
C5	C6	1.528530
C5	H23	1.084384
C5	C9	1.474328
C6	H24	1.083617
C6	C10	1.477361
C7	H26	1.091200
C7	H25	1.091727
C7	H27	1.085044
C8	H30	1.090869
C8	H28	1.091502
C8	H29	1.091607
C9	C11	1.335996
C9	H31	1.082159
C11	C14	1.500476
C11	C13	1.499227
C12	H32	1.093084
C12	C16	1.511087
C12	C15	1.523380
C13	H34	1.092584
C13	H33	1.087320
C13	H35	1.092488
C14	H38	1.093067
C14	H36	1.092837
C14	H37	1.088855
C15	C18	1.517235
C15	H39	1.091534
C15	H40	1.090355
C16	C17	1.339872
C16	C19	1.485110
C17	C20	1.496226
C17	C18	1.474303
C19	H42	1.092292
C19	H43	1.090455
C19	H41	1.087893
C20	H44	1.093434
C20	C21	1.500007
C20	H45	1.092181
C21	H46	1.085442
C21	C22	1.325615
C22	H47	1.081286
C22	H48	1.083589

Total SCF energy

	Value	Units
Total Energy	-965.40428843	Eh
Nuclear Repulsion	1788.86686229	Eh
Electronic Energy	-2754.27115072	Eh
One Electron Energy	-4863.79265665	Eh
Two Electron Energy	2109.52150593	Eh
Potential Energy	-1926.44149018	Eh
Kinetic Energy	961.03720175	Eh
Virial Ratio	2.00454414
Dispersion correction	-0.022286849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.84977	-21.53243	1.31734
y	-3.62351	3.51922	-0.10428
z	-7.75555	7.11129	-0.64426
μ [Debye]			3.73682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40428843	Eh
Final Single Point Energy	-965.42657528
Nuclear Repulsion	1788.86686229	Eh
Dispersion correction	-0.022286849	Eh

Report data

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