pyrisoxazole_RS_CONF32_gas

Title:	pyrisoxazole_RS_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434251
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_CONF32_gas
Cl	-4.999661	-2.066934	-0.415105
O	1.725280	-1.602099	-0.494515
N	1.832163	-0.230268	-0.844809
N	0.300344	3.559082	-0.443054
C	2.206615	0.428767	0.417346
C	1.233059	-0.284218	1.381086
C	0.907881	-1.608275	0.648445
C	1.889227	1.903793	0.274678
C	3.651674	0.164401	0.845542
C	-0.563328	-1.741941	0.336943
C	2.767790	-0.131379	-1.934884
C	2.746296	2.914259	0.683314
C	0.671227	2.300568	-0.285530
C	-1.083433	-1.513872	-0.930241
C	-1.437461	-2.086752	1.362247
C	2.366511	4.239513	0.524468
C	-2.446889	-1.612557	-1.164644
C	-2.800797	-2.189489	1.143506
C	1.135379	4.509681	-0.044411
C	-3.299396	-1.946786	-0.126184
H	1.693218	-0.450468	2.355353
H	0.329934	0.301420	1.545275
H	1.221165	-2.472828	1.240884
H	3.829389	0.531112	1.856780
H	4.378429	0.641913	0.187332
H	3.858846	-0.905665	0.848445
H	2.336078	-0.589294	-2.823936
H	3.738205	-0.601170	-1.740244
H	2.924301	0.925531	-2.148219
H	3.707652	2.686933	1.124136
H	-0.031164	1.548371	-0.628288
H	-0.428259	-1.248825	-1.747582
H	-1.052397	-2.281830	2.357027
H	3.016747	5.045571	0.835853
H	-2.843423	-1.428725	-2.153640
H	-3.468439	-2.459345	1.949928
H	0.803889	5.532552	-0.184992

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	1.728818
O2	N3	1.419877
O2	C7	1.405182
N3	C5	1.472269
N3	C11	1.439945
N4	C13	1.321448
N4	C19	1.326589
C5	C8	1.515517
C5	C9	1.530175
C5	C6	1.544330
C6	H21	1.090221
C6	H22	1.088836
C6	C7	1.547782
C7	H23	1.093884
C7	C10	1.509754
C8	C12	1.386576
C8	C13	1.398137
C9	H26	1.089940
C9	H24	1.090258
C9	H25	1.090610
C10	C14	1.388625
C10	C15	1.390774
C11	H28	1.095579
C11	H27	1.089254
C11	H29	1.089526
C12	H30	1.081761
C12	C16	1.387720
C13	H31	1.084729
C14	H32	1.080532
C14	C17	1.386974
C15	H33	1.084397
C15	C18	1.384589
C16	H34	1.081433
C16	C19	1.382859
C17	C20	1.384513
C17	H35	1.081271
C18	H36	1.081150
C18	C20	1.385503
C19	H37	1.084396

Total SCF energy

	Value	Units
Total Energy	-1264.87060208	Eh
Nuclear Repulsion	1644.03556891	Eh
Electronic Energy	-2908.90617099	Eh
One Electron Energy	-4993.20235010	Eh
Two Electron Energy	2084.29617911	Eh
Potential Energy	-2525.55312434	Eh
Kinetic Energy	1260.68252226	Eh
Virial Ratio	2.00332207
Dispersion correction	-0.019240619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.28519	-27.55949	1.72569
y	7.61808	-7.46492	0.15316
z	3.24707	-2.44943	0.79765
μ [Debye]			4.84792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87060208	Eh
Final Single Point Energy	-1264.8898427
Nuclear Repulsion	1644.03556891	Eh
Dispersion correction	-0.019240619	Eh

Report data

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