Allethrin_RS_CONF228_gas

Title:	Allethrin_RS_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453658
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_CONF228_gas
O	0.338577	0.550194	0.367115
O	0.831642	1.688592	2.219366
O	-3.825734	2.074621	-0.721654
C	2.970907	1.429985	-0.815032
C	3.320830	0.213300	-0.025434
C	2.547695	1.353414	0.638281
C	1.983108	1.360894	-1.954853
C	4.086628	2.414812	-1.087567
C	2.737163	-1.125391	-0.286501
C	1.171517	1.223353	1.163097
C	2.702337	-2.121338	0.600224
C	-1.019135	0.440070	0.790013
C	3.178121	-1.978560	2.013727
C	2.186773	-3.479460	0.233099
C	-1.823088	1.723854	0.607736
C	-1.681449	-0.568441	-0.113171
C	-2.763559	-0.068688	-0.722915
C	-2.946048	1.346493	-0.341069
C	-1.140328	-1.946618	-0.216612
C	-3.700043	-0.763845	-1.650823
C	-4.665220	-1.710213	-0.994915
C	-4.735548	-2.010064	0.294269
H	4.352770	0.175989	0.315062
H	3.138052	1.960915	1.314502
H	2.521953	1.162633	-2.883524
H	1.223549	0.593887	-1.843164
H	1.469837	2.316484	-2.075660
H	4.639535	2.132033	-1.985054
H	3.690645	3.419828	-1.242778
H	4.798687	2.463473	-0.262913
H	2.369256	-1.315663	-1.290178
H	-1.044400	0.094016	1.828372
H	2.409219	-2.310138	2.715567
H	3.440794	-0.955004	2.273893
H	4.053330	-2.608318	2.194719
H	1.336335	-3.762868	0.858769
H	2.952658	-4.243800	0.387305
H	1.870567	-3.532249	-0.808521
H	-1.226942	2.525348	0.168119
H	-2.223276	2.109315	1.545357
H	-1.735900	-2.574536	-0.875590
H	-0.109484	-1.932244	-0.572534
H	-1.120307	-2.421921	0.767335
H	-3.136882	-1.313950	-2.412319
H	-4.273665	-0.011490	-2.199674
H	-5.367711	-2.179157	-1.676931
H	-5.476239	-2.705404	0.663937
H	-4.071810	-1.573459	1.029297

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	C12	1.426307
O1	C10	1.334361
O2	C10	1.203190
O3	C18	1.203687
C4	C8	1.512942
C4	C6	1.515615
C4	C5	1.492057
C4	C7	1.509872
C5	H23	1.087304
C5	C6	1.529090
C5	C9	1.483549
C6	H24	1.083907
C6	C10	1.478585
C7	H26	1.085221
C7	H25	1.091829
C7	H27	1.091418
C8	H30	1.090619
C8	H29	1.091307
C8	H28	1.091400
C9	C11	1.333943
C9	H31	1.085784
C11	C13	1.498248
C11	C14	1.498360
C12	C15	1.525669
C12	H32	1.094797
C12	C16	1.507148
C13	H34	1.088279
C13	H35	1.093318
C13	H33	1.092581
C14	H38	1.089837
C14	H37	1.092966
C14	H36	1.093173
C15	H40	1.089892
C15	C18	1.517785
C15	H39	1.091350
C16	C17	1.338844
C16	C19	1.484212
C17	C18	1.477107
C17	C20	1.490389
C19	H43	1.092916
C19	H42	1.090654
C19	H41	1.087768
C20	H44	1.095282
C20	C21	1.502463
C20	H45	1.093763
C21	H46	1.085609
C21	C22	1.325463
C22	H48	1.082330
C22	H47	1.081099

Total SCF energy

	Value	Units
Total Energy	-965.39874021	Eh
Nuclear Repulsion	1881.69173699	Eh
Electronic Energy	-2847.09047719	Eh
One Electron Energy	-5049.23389765	Eh
Two Electron Energy	2202.14342046	Eh
Potential Energy	-1926.45184585	Eh
Kinetic Energy	961.05310564	Eh
Virial Ratio	2.00452174
Dispersion correction	-0.026390365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.45997	-12.19277	1.26721
y	-13.78255	12.33457	-1.44798
z	-4.05381	3.58817	-0.46564
μ [Debye]			5.03204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39874021	Eh
Final Single Point Energy	-965.42513057
Nuclear Repulsion	1881.69173699	Eh
Dispersion correction	-0.026390365	Eh

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