Allethrin_RR_CONF123_gas

Title:	Allethrin_RR_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453471
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_RR_CONF123_gas
O	0.070421	0.654929	-0.946801
O	0.605721	2.830555	-0.890021
O	-4.149719	-1.143177	-1.636680
C	3.046876	0.211761	-1.614127
C	2.737368	-0.118234	-0.186119
C	2.345213	1.240019	-0.748679
C	4.461480	0.557445	-2.018860
C	2.307270	-0.529321	-2.702572
C	3.760314	-0.196672	0.871276
C	0.937330	1.675404	-0.877806
C	3.694502	-0.908134	1.999534
C	-1.328894	0.933189	-1.000770
C	4.824064	-0.879805	2.985818
C	2.539079	-1.772983	2.405222
C	-2.034982	-0.017311	-1.951988
C	-1.961384	0.672389	0.341330
C	-3.046806	-0.123739	0.251533
C	-3.230439	-0.525030	-1.165086
C	-1.378918	1.306015	1.552205
C	-3.908402	-0.522954	1.350868
C	-4.962539	-1.340352	1.285010
C	-5.793405	-1.705300	2.467107
H	1.902718	-0.799307	-0.072834
H	2.973088	2.072071	-0.450250
H	4.461076	1.102447	-2.964130
H	4.976777	1.181300	-1.289914
H	5.053784	-0.348719	-2.156995
H	1.329169	-0.884743	-2.390054
H	2.171526	0.103001	-3.582114
H	2.889282	-1.399607	-3.010880
H	4.653134	0.400840	0.715924
H	-1.478918	1.977740	-1.286713
H	4.485592	-0.522243	3.961619
H	5.232050	-1.881006	3.146134
H	5.639447	-0.236007	2.658341
H	2.128378	-1.436695	3.360580
H	1.722932	-1.785674	1.686311
H	2.862846	-2.805686	2.555468
H	-1.395125	-0.867055	-2.201576
H	-2.345981	0.442046	-2.889884
H	-0.406054	0.865915	1.785093
H	-2.008149	1.193191	2.431797
H	-1.208388	2.371278	1.387771
H	-3.652598	-0.110424	2.322618
H	-5.252821	-1.771444	0.335950
H	-5.439335	-1.231022	3.382327
H	-6.835316	-1.414327	2.316964
H	-5.794665	-2.786023	2.625156

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	1.340769
O1	C12	1.427734
O2	C10	1.201868
O3	C18	1.203986
C4	C6	1.516129
C4	C7	1.511427
C4	C5	1.497965
C4	C8	1.510275
C5	C6	1.521549
C5	C9	1.473314
C5	H23	1.083206
C6	H24	1.084250
C6	C10	1.479313
C7	H27	1.091347
C7	H25	1.091129
C7	H26	1.089077
C8	H28	1.086588
C8	H30	1.091416
C8	H29	1.091720
C9	H31	1.085487
C9	C11	1.335468
C11	C14	1.499183
C11	C13	1.499823
C12	C15	1.518824
C12	H32	1.093324
C12	C16	1.506417
C13	H33	1.092978
C13	H34	1.092958
C13	H35	1.089296
C14	H36	1.092920
C14	H38	1.092646
C14	H37	1.087699
C15	H40	1.089669
C15	C18	1.518588
C15	H39	1.092601
C16	C19	1.485586
C16	C17	1.349083
C17	C20	1.452673
C17	C18	1.483767
C19	H43	1.091286
C19	H41	1.092881
C19	H42	1.087356
C20	H44	1.086239
C20	C21	1.335545
C21	H45	1.082044
C21	C22	1.490261
C22	H46	1.089923
C22	H47	1.092148
C22	H48	1.092219

Total SCF energy

	Value	Units
Total Energy	-965.41155540	Eh
Nuclear Repulsion	1803.31467911	Eh
Electronic Energy	-2768.72623452	Eh
One Electron Energy	-4892.50137248	Eh
Two Electron Energy	2123.77513796	Eh
Potential Energy	-1926.45474209	Eh
Kinetic Energy	961.04318669	Eh
Virial Ratio	2.00454544
Dispersion correction	-0.022131332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.79697	-14.74530	1.05167
y	-8.35233	7.96647	-0.38587
z	11.89425	-11.08569	0.80856
μ [Debye]			3.51162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4115554	Eh
Final Single Point Energy	-965.43368674
Nuclear Repulsion	1803.31467911	Eh
Dispersion correction	-0.022131332	Eh

Report data

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