pyrisoxazole_RS_CONF13_gas

Title:	pyrisoxazole_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434263
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_RS_CONF13_gas
Cl	-4.749264	-0.535975	-0.030279
O	1.809551	-1.268464	-1.095992
N	2.880641	-0.424140	-0.749271
N	0.491900	2.832606	-1.301366
C	2.468705	0.167719	0.523901
C	1.833474	-1.034983	1.238545
C	1.147574	-1.751172	0.072237
C	1.438882	1.254136	0.239111
C	3.634149	0.780747	1.291559
C	-0.333964	-1.463662	-0.011039
C	4.102862	-1.202005	-0.737204
C	0.546753	1.683151	1.212701
C	1.370002	1.886625	-0.999461
C	-0.893581	-0.711685	-1.035262
C	-1.169934	-1.950866	0.988479
C	-0.376022	2.668096	0.909637
C	-2.250003	-0.424526	-1.044925
C	-2.526422	-1.674187	0.991601
C	-0.368771	3.205411	-0.367587
C	-3.058813	-0.901762	-0.028453
H	2.613236	-1.657445	1.682784
H	1.141913	-0.771790	2.035892
H	1.292052	-2.836173	0.146166
H	4.364935	0.034190	1.603392
H	3.261454	1.271515	2.189906
H	4.139356	1.538785	0.692408
H	4.949614	-0.530355	-0.604688
H	4.212271	-1.673937	-1.711435
H	4.155910	-1.985387	0.030939
H	0.551508	1.247857	2.204629
H	2.052036	1.594337	-1.788130
H	-0.272383	-0.333104	-1.833297
H	-0.760156	-2.556275	1.789609
H	-1.093252	3.006136	1.644717
H	-2.670808	0.173862	-1.841025
H	-3.163523	-2.054846	1.777833
H	-1.083630	3.971742	-0.646847

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	1.729575
O2	N3	1.407243
O2	C7	1.426878
N3	C5	1.463200
N3	C11	1.448808
N4	C19	1.323511
N4	C13	1.325553
C5	C8	1.523792
C5	C9	1.524258
C5	C6	1.536466
C6	H22	1.087791
C6	H21	1.092170
C6	C7	1.530902
C7	H23	1.097072
C7	C10	1.511473
C8	C13	1.392425
C8	C12	1.388462
C9	H26	1.090338
C9	H24	1.090246
C9	H25	1.089395
C10	C15	1.391133
C10	C14	1.388407
C11	H29	1.098428
C11	H28	1.088033
C11	H27	1.088882
C12	C16	1.383285
C12	H30	1.083247
C13	H31	1.082867
C14	H32	1.079847
C14	C17	1.386519
C15	H33	1.084549
C15	C18	1.384421
C16	H34	1.081218
C16	C19	1.385663
C17	C20	1.383887
C17	H35	1.081166
C18	H36	1.081184
C18	C20	1.385854
C19	H37	1.084561

Total SCF energy

	Value	Units
Total Energy	-1264.86844184	Eh
Nuclear Repulsion	1716.70847146	Eh
Electronic Energy	-2981.57691330	Eh
One Electron Energy	-5138.65771488	Eh
Two Electron Energy	2157.08080158	Eh
Potential Energy	-2525.55986057	Eh
Kinetic Energy	1260.69141874	Eh
Virial Ratio	2.00331328
Dispersion correction	-0.021738425	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.71999	-27.55446	1.16553
y	-0.71220	0.09574	-0.61647
z	6.97770	-5.42277	1.55494
μ [Debye]			5.18197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86844184	Eh
Final Single Point Energy	-1264.89018026
Nuclear Repulsion	1716.70847146	Eh
Dispersion correction	-0.021738425	Eh

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