Resmethrin_RS_CONF11_gas

Title:	Resmethrin_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409054
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF11_gas
O	2.193581	2.033458	-0.002606
O	1.794752	0.283422	1.335163
O	-1.998907	3.285659	-0.815284
C	4.238477	-1.021615	-0.077622
C	3.039726	-1.406161	-0.873646
C	3.282412	0.064738	-0.529615
C	4.347872	-1.407390	1.377306
C	5.572152	-1.031586	-0.788373
C	1.918809	-2.180181	-0.288224
C	2.355166	0.760883	0.383689
C	0.664597	-2.177531	-0.737910
C	-0.393984	-3.006310	-0.079857
C	0.197482	-1.331191	-1.881235
C	1.277346	2.839655	0.739316
C	-0.107312	2.738229	0.205945
C	-1.020724	1.636425	0.293757
C	-0.764408	3.699883	-0.480878
C	-2.148849	2.026433	-0.345687
C	-3.460926	1.380809	-0.629573
C	-3.607420	0.011996	-0.022399
C	-3.611056	-0.156152	1.360171
C	-3.786980	-1.106259	-0.828128
C	-3.793554	-1.410283	1.920156
C	-3.981260	-2.362500	-0.270874
C	-3.985659	-2.517991	1.105735
H	3.232393	-1.617449	-1.922560
H	3.635602	0.683704	-1.346183
H	5.023896	-0.727608	1.898927
H	3.398330	-1.392935	1.902996
H	4.767750	-2.412040	1.459245
H	6.270102	-0.333703	-0.322805
H	6.019613	-2.026374	-0.748332
H	5.478752	-0.755079	-1.839391
H	2.153673	-2.807098	0.565298
H	-0.888595	-3.664362	-0.798825
H	-1.175709	-2.373175	0.345965
H	0.011029	-3.623867	0.720817
H	-0.274466	-1.944365	-2.652547
H	0.998601	-0.761261	-2.347100
H	-0.559196	-0.618643	-1.543804
H	1.643960	3.860850	0.633159
H	1.309831	2.577367	1.797718
H	-0.843892	0.687991	0.773754
H	-0.485699	4.695588	-0.787282
H	-3.606226	1.316880	-1.712357
H	-4.265053	2.028385	-0.262660
H	-3.470619	0.703883	2.003834
H	-3.782393	-0.993886	-1.905844
H	-3.792216	-1.523148	2.996312
H	-4.123692	-3.220130	-0.915196
H	-4.134145	-3.496292	1.543161

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	1.339694
O1	C14	1.428247
O2	C10	1.203053
O3	C17	1.344395
O3	C18	1.352277
C4	C6	1.516087
C4	C7	1.509174
C4	C8	1.511276
C4	C5	1.489474
C5	C9	1.482660
C5	H26	1.087191
C5	C6	1.529967
C6	C10	1.475983
C6	H27	1.083811
C7	H29	1.085444
C7	H30	1.091940
C7	H28	1.091421
C8	H32	1.091525
C8	H31	1.091297
C8	H33	1.090788
C9	H34	1.084752
C9	C11	1.332393
C11	C13	1.497224
C11	C12	1.496831
C12	H36	1.092373
C12	H35	1.092972
C12	H37	1.089262
C13	H39	1.087953
C13	H40	1.092770
C13	H38	1.092538
C14	C15	1.487296
C14	H41	1.090190
C14	H42	1.090901
C15	C16	1.433877
C15	C17	1.352139
C16	H43	1.077587
C16	C18	1.354127
C17	H44	1.078420
C18	C19	1.489620
C19	H46	1.095719
C19	H45	1.094358
C19	C20	1.504583
C20	C21	1.392762
C20	C22	1.389941
C21	H47	1.083367
C21	C23	1.385544
C22	H48	1.083568
C22	C24	1.387955
C23	H49	1.082059
C23	C25	1.388237
C24	H50	1.082112
C24	C25	1.385370
C25	H51	1.081879

Total SCF energy

	Value	Units
Total Energy	-1079.72902649	Eh
Nuclear Repulsion	2217.59154752	Eh
Electronic Energy	-3297.32057401	Eh
One Electron Energy	-5873.83250521	Eh
Two Electron Energy	2576.51193120	Eh
Potential Energy	-2154.64834910	Eh
Kinetic Energy	1074.91932261	Eh
Virial Ratio	2.00447448
Dispersion correction	-0.028199013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.85256	-11.87089	-0.01833
y	-16.57308	16.66922	0.09615
z	-2.33350	1.97250	-0.36099
μ [Debye]			0.95069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72902649	Eh
Final Single Point Energy	-1079.7572255
Nuclear Repulsion	2217.59154752	Eh
Dispersion correction	-0.028199013	Eh

Report data

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