Resmethrin_RR_CONF273_gas

Title:	Resmethrin_RR_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445567
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_RR_CONF273_gas
O	1.816431	-1.886862	-0.124038
O	2.129727	-0.372614	1.493685
O	-2.499292	-1.113405	-0.602795
C	4.791615	0.233839	-0.047088
C	3.740165	1.201616	-0.468747
C	3.440885	-0.285854	-0.506645
C	5.937853	-0.048065	-0.990259
C	5.191798	0.174976	1.406671
C	3.832160	1.978453	-1.731053
C	2.418895	-0.823998	0.414009
C	2.812567	2.244054	-2.548938
C	3.007103	3.051966	-3.795949
C	1.412373	1.765157	-2.311166
C	0.697336	-2.441487	0.574479
C	-0.552210	-1.683111	0.297674
C	-0.979439	-0.434548	0.855217
C	-1.522114	-2.034985	-0.578792
C	-2.164441	-0.140899	0.271920
C	-3.124436	0.980024	0.445548
C	-4.423590	0.530847	1.070167
C	-4.498159	0.298775	2.439689
C	-5.552965	0.311896	0.292072
C	-5.678782	-0.135300	3.020080
C	-6.736872	-0.125622	0.868955
C	-6.803158	-0.349697	2.235088
H	3.252380	1.714742	0.357168
H	3.436037	-0.741492	-1.489982
H	6.738469	0.681772	-0.852749
H	5.635247	-0.013802	-2.036864
H	6.357104	-1.036890	-0.798074
H	5.983555	0.902166	1.596739
H	5.583594	-0.810949	1.663917
H	4.368160	0.394283	2.080610
H	4.810641	2.378174	-1.982790
H	4.045676	3.349504	-3.934264
H	2.697387	2.489114	-4.680109
H	2.397400	3.958680	-3.775982
H	1.270033	1.310289	-1.333658
H	0.704294	2.592556	-2.398178
H	1.120539	1.029502	-3.065271
H	0.901288	-2.490132	1.645074
H	0.611987	-3.461178	0.199849
H	-0.462671	0.155249	1.593643
H	-1.640431	-2.886318	-1.230086
H	-3.321677	1.459445	-0.517658
H	-2.646035	1.734250	1.073015
H	-3.620981	0.455304	3.056626
H	-5.507281	0.483289	-0.776663
H	-5.721966	-0.307026	4.087688
H	-7.608103	-0.291725	0.248886
H	-7.725886	-0.688359	2.687422

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	1.334967
O1	C14	1.431052
O2	C10	1.205432
O3	C18	1.350192
O3	C17	1.343415
C4	C8	1.508982
C4	C6	1.518468
C4	C7	1.510928
C4	C5	1.489945
C5	C9	1.485044
C5	H26	1.087827
C5	C6	1.517752
C6	H27	1.083781
C6	C10	1.477046
C7	H28	1.092043
C7	H29	1.090012
C7	H30	1.091092
C8	H33	1.086586
C8	H32	1.091663
C8	H31	1.091701
C9	H34	1.086542
C9	C11	1.333810
C11	C12	1.498533
C11	C13	1.498807
C12	H35	1.089171
C12	H36	1.092916
C12	H37	1.092825
C13	H40	1.093174
C13	H38	1.087514
C13	H39	1.092491
C14	H41	1.090934
C14	C15	1.487656
C14	H42	1.089680
C15	C17	1.353781
C15	C16	1.432581
C16	C18	1.353032
C16	H43	1.077118
C17	H44	1.078402
C18	C19	1.486003
C19	C20	1.509871
C19	H45	1.093853
C19	H46	1.091531
C20	C21	1.391046
C20	C22	1.388834
C21	H47	1.083768
C21	C23	1.385332
C22	H48	1.083355
C22	C24	1.387751
C23	H49	1.082193
C23	C25	1.387948
C24	C25	1.385974
C24	H50	1.082183
C25	H51	1.082000

Total SCF energy

	Value	Units
Total Energy	-1079.73203554	Eh
Nuclear Repulsion	2090.88237385	Eh
Electronic Energy	-3170.61440939	Eh
One Electron Energy	-5620.15604987	Eh
Two Electron Energy	2449.54164049	Eh
Potential Energy	-2154.64923349	Eh
Kinetic Energy	1074.91719795	Eh
Virial Ratio	2.00447926
Dispersion correction	-0.023442315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.21572	-21.17623	0.03949
y	10.84170	-10.90539	-0.06369
z	-9.35296	8.78394	-0.56902
μ [Debye]			1.45882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73203554	Eh
Final Single Point Energy	-1079.75547786
Nuclear Repulsion	2090.88237385	Eh
Dispersion correction	-0.023442315	Eh

Report data

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