Bioallethrin_CONF76_gas

Title:	Bioallethrin_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453921
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF76_gas
O	-0.425648	0.067036	0.963451
O	0.458248	-1.982246	1.183801
O	-4.778842	1.483742	0.871602
C	3.014476	-0.329955	1.974670
C	3.132195	-0.821819	0.572524
C	1.884091	-0.071770	0.989924
C	3.796962	0.896010	2.382731
C	2.846809	-1.330500	3.091436
C	4.088709	-0.219012	-0.391856
C	0.597219	-0.792599	1.064334
C	3.837062	0.061140	-1.671337
C	-1.762783	-0.437666	0.997840
C	2.516387	-0.192142	-2.331931
C	4.886732	0.657224	-2.560389
C	-2.677669	0.570865	1.680441
C	-2.306169	-0.568590	-0.405010
C	-3.438495	0.126857	-0.572704
C	-3.787274	0.830306	0.676630
C	-1.606703	-1.400959	-1.416394
C	-4.268804	0.251773	-1.803006
C	-3.729810	1.215250	-2.822849
C	-2.583597	1.878204	-2.759439
H	2.975521	-1.892716	0.462757
H	1.803307	0.954073	0.649082
H	4.805149	0.621229	2.699510
H	3.890625	1.619443	1.573023
H	3.313611	1.397164	3.222835
H	2.289615	-0.897936	3.924605
H	2.331959	-2.234284	2.776140
H	3.828175	-1.621991	3.470258
H	5.086842	-0.018573	-0.012054
H	-1.773718	-1.408356	1.499840
H	2.648473	-0.806151	-3.225983
H	2.059554	0.743722	-2.664238
H	1.808113	-0.703263	-1.683823
H	5.818930	0.841467	-2.028207
H	4.548218	1.605642	-2.984784
H	5.106067	-0.000521	-3.404839
H	-2.152052	1.504716	1.888567
H	-3.087153	0.214189	2.625818
H	-1.399239	-2.398556	-1.026948
H	-2.181110	-1.490176	-2.336265
H	-0.642298	-0.960246	-1.679707
H	-5.275016	0.572983	-1.519000
H	-4.396346	-0.726439	-2.278660
H	-4.369852	1.362035	-3.687298
H	-2.289569	2.553847	-3.550688
H	-1.901933	1.783650	-1.923690

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	1.339928
O1	C12	1.429628
O2	C10	1.203680
O3	C18	1.203412
C4	C6	1.521235
C4	C5	1.490571
C4	C8	1.508764
C4	C7	1.510559
C5	C6	1.514780
C5	C9	1.486043
C5	H23	1.087849
C6	H24	1.083999
C6	C10	1.476879
C7	H26	1.089842
C7	H27	1.091127
C7	H25	1.091922
C8	H30	1.091582
C8	H28	1.091672
C8	H29	1.086880
C9	C11	1.333748
C9	H31	1.086598
C11	C14	1.499179
C11	C13	1.498239
C12	C16	1.510099
C12	H32	1.092869
C12	C15	1.523186
C13	H33	1.092604
C13	H35	1.087631
C13	H34	1.093145
C14	H36	1.089108
C14	H38	1.092626
C14	H37	1.092794
C15	H40	1.090244
C15	C18	1.518608
C15	H39	1.091635
C16	C19	1.484920
C16	C17	1.339377
C17	C20	1.489517
C17	C18	1.475575
C19	H43	1.092538
C19	H41	1.090830
C19	H42	1.088148
C20	H44	1.093754
C20	C21	1.502958
C20	H45	1.095177
C21	C22	1.325644
C21	H46	1.085574
C22	H47	1.081213
C22	H48	1.082628

Total SCF energy

	Value	Units
Total Energy	-965.40546566	Eh
Nuclear Repulsion	1830.11839594	Eh
Electronic Energy	-2795.52386160	Eh
One Electron Energy	-4946.19366091	Eh
Two Electron Energy	2150.66979931	Eh
Potential Energy	-1926.44843101	Eh
Kinetic Energy	961.04296535	Eh
Virial Ratio	2.00453934
Dispersion correction	-0.024170816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.32978	-20.10262	1.22717
y	0.76515	-0.99309	-0.22794
z	-8.54471	7.95856	-0.58615
μ [Debye]			3.50498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40546566	Eh
Final Single Point Energy	-965.42963648
Nuclear Repulsion	1830.11839594	Eh
Dispersion correction	-0.024170816	Eh

Report data

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