Allethrin_RS_CONF175_gas

Title:	Allethrin_RS_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453636
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_CONF175_gas
O	-0.064377	0.786585	0.433324
O	1.276997	1.062698	-1.332086
O	-3.648287	-1.522213	-1.339900
C	3.589049	1.252467	0.738948
C	3.432783	-0.197679	0.439506
C	2.208722	0.633666	0.836514
C	3.931324	2.234093	-0.355027
C	4.213634	1.612981	2.067700
C	3.592599	-0.755948	-0.925528
C	1.140744	0.863433	-0.155049
C	3.020340	-1.877882	-1.361046
C	-1.203139	0.920922	-0.413690
C	2.088258	-2.702901	-0.528301
C	3.255544	-2.386072	-2.750085
C	-1.528565	-0.337190	-1.212058
C	-2.402051	1.146233	0.470078
C	-3.394615	0.289372	0.200178
C	-2.968236	-0.657739	-0.850999
C	-2.389029	2.245305	1.469412
C	-4.745274	0.184487	0.829548
C	-4.712227	-0.753687	2.001666
C	-5.299663	-1.941055	2.031987
H	3.748012	-0.866125	1.236879
H	1.841535	0.471346	1.843312
H	3.594958	3.236009	-0.082938
H	5.015154	2.276707	-0.480424
H	3.488141	1.988784	-1.315142
H	3.880785	2.596166	2.404815
H	3.962863	0.892438	2.847448
H	5.301510	1.640816	1.983598
H	4.239074	-0.211162	-1.605449
H	-1.061120	1.783029	-1.074058
H	1.908772	-2.281522	0.458975
H	2.474835	-3.716505	-0.395528
H	1.120668	-2.807394	-1.026828
H	3.945528	-1.752511	-3.305538
H	2.318322	-2.430810	-3.310220
H	3.662257	-3.400313	-2.738439
H	-0.889649	-1.173080	-0.917945
H	-1.410014	-0.208568	-2.287416
H	-2.085978	3.187332	1.007436
H	-3.361798	2.392237	1.934959
H	-1.665432	2.038625	2.259868
H	-5.458946	-0.177323	0.087069
H	-5.089662	1.170813	1.152045
H	-4.137936	-0.418573	2.860429
H	-5.232097	-2.583355	2.899335
H	-5.862566	-2.317112	1.187172

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	1.343281
O1	C12	1.425573
O2	C10	1.201535
O3	C18	1.203665
C4	C5	1.488962
C4	C6	1.515829
C4	C7	1.509146
C4	C8	1.511839
C5	C6	1.532017
C5	C9	1.483416
C5	H23	1.087195
C6	H24	1.083889
C6	C10	1.475319
C7	H25	1.091334
C7	H26	1.091892
C7	H27	1.085545
C8	H29	1.090906
C8	H30	1.091477
C8	H28	1.091370
C9	C11	1.332626
C9	H31	1.084903
C11	C13	1.497631
C11	C14	1.497667
C12	C16	1.506387
C12	H32	1.095209
C12	C15	1.525169
C13	H34	1.092915
C13	H33	1.088342
C13	H35	1.093471
C14	H38	1.092811
C14	H37	1.092766
C14	H36	1.089039
C15	H40	1.089492
C15	C18	1.518476
C15	H39	1.092441
C16	C19	1.485529
C16	C17	1.338746
C17	C20	1.493783
C17	C18	1.477766
C19	H41	1.092097
C19	H43	1.091389
C19	H42	1.088394
C20	H45	1.093365
C20	H44	1.091563
C20	C21	1.501707
C21	H46	1.086087
C21	C22	1.325082
C22	H47	1.081391
C22	H48	1.082585

Total SCF energy

	Value	Units
Total Energy	-965.40218457	Eh
Nuclear Repulsion	1829.43013125	Eh
Electronic Energy	-2794.83231582	Eh
One Electron Energy	-4945.19869335	Eh
Two Electron Energy	2150.36637753	Eh
Potential Energy	-1926.45378229	Eh
Kinetic Energy	961.05159772	Eh
Virial Ratio	2.00452690
Dispersion correction	-0.023595173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.54246	-12.82807	0.71439
y	-0.77155	1.61436	0.84281
z	5.21962	-4.08522	1.13440
μ [Debye]			4.02500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40218457	Eh
Final Single Point Energy	-965.42577974
Nuclear Repulsion	1829.43013125	Eh
Dispersion correction	-0.023595173	Eh

Report data

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