pyrisoxazole_RR_CONF11_gas

Title:	pyrisoxazole_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434283
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RR_CONF11_gas
Cl	-6.043980	-1.030858	-0.107482
O	0.032813	1.703475	0.074096
N	1.437857	1.571696	-0.032447
N	4.927375	-0.034161	1.408133
C	1.632213	0.161003	-0.407810
C	0.648928	-0.502106	0.580282
C	-0.354211	0.633899	0.898794
C	3.070680	-0.210482	-0.110336
C	1.220340	-0.157766	-1.847275
C	-1.787656	0.269357	0.632009
C	1.900390	2.567818	-0.963247
C	3.828503	-1.036559	-0.927426
C	3.688401	0.258954	1.052319
C	-2.443516	-0.569367	1.527723
C	-2.476709	0.709806	-0.490632
C	5.128829	-1.353746	-0.562623
C	-3.747379	-0.977769	1.308057
C	-3.786385	0.314033	-0.720401
C	5.632406	-0.827758	0.613274
C	-4.413912	-0.531552	0.177457
H	0.165931	-1.374749	0.140859
H	1.157704	-0.831290	1.485660
H	-0.247513	0.919153	1.954359
H	0.216023	0.213253	-2.049321
H	1.198595	-1.234156	-2.017264
H	1.896292	0.281698	-2.581771
H	2.971699	2.426340	-1.102430
H	1.748878	3.556900	-0.533681
H	1.409606	2.534758	-1.942658
H	3.421314	-1.439555	-1.845039
H	3.142235	0.919571	1.716070
H	-1.929874	-0.914391	2.417709
H	-1.998620	1.377213	-1.193627
H	5.739066	-1.996843	-1.181896
H	-4.243916	-1.632037	2.011018
H	-4.315519	0.666302	-1.595048
H	6.644636	-1.052399	0.930830

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.728473
O2	C7	1.404958
O2	N3	1.415226
N3	C5	1.472660
N3	C11	1.439647
N4	C19	1.326147
N4	C13	1.321959
C5	C8	1.515150
C5	C9	1.530788
C5	C6	1.543661
C6	H21	1.089901
C6	H22	1.089461
C6	C7	1.548627
C7	H23	1.098623
C7	C10	1.502940
C8	C12	1.387204
C8	C13	1.397754
C9	H25	1.089947
C9	H26	1.090653
C9	H24	1.089555
C10	C15	1.388925
C10	C14	1.391371
C11	H28	1.088929
C11	H27	1.089537
C11	H29	1.095996
C12	C16	1.387277
C12	H30	1.081768
C13	H31	1.084102
C14	C17	1.383873
C14	H32	1.083949
C15	H33	1.080834
C15	C18	1.387329
C16	C19	1.383108
C16	H34	1.081417
C17	H35	1.081097
C17	C20	1.386229
C18	H36	1.081242
C18	C20	1.383818
C19	H37	1.084396

Total SCF energy

	Value	Units
Total Energy	-1264.87097354	Eh
Nuclear Repulsion	1611.83979067	Eh
Electronic Energy	-2876.71076421	Eh
One Electron Energy	-4928.53082046	Eh
Two Electron Energy	2051.82005625	Eh
Potential Energy	-2525.55454889	Eh
Kinetic Energy	1260.68357535	Eh
Virial Ratio	2.00332153
Dispersion correction	-0.018623865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.80982	-24.32652	0.48330
y	3.70561	-4.20319	-0.49758
z	-5.93121	5.12884	-0.80236
μ [Debye]			2.69593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87097354	Eh
Final Single Point Energy	-1264.88959741
Nuclear Repulsion	1611.83979067	Eh
Dispersion correction	-0.018623865	Eh

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