pyrisoxazole_RS_CONF16_water

Title:	pyrisoxazole_RS_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434221
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_CONF16_water
Cl	-4.958083	-2.903735	-0.745651
O	1.569809	-1.419430	-0.087946
N	1.996140	-0.176188	-0.601086
N	3.254900	3.859001	-0.963739
C	1.996605	0.676390	0.605883
C	0.693479	0.266714	1.306244
C	0.579139	-1.213572	0.926132
C	2.093378	2.141948	0.255523
C	3.202530	0.315504	1.478122
C	-0.799528	-1.636585	0.477625
C	1.064685	0.249281	-1.639090
C	1.289875	3.107853	0.844486
C	3.070120	2.588870	-0.633534
C	-1.909318	-1.274579	1.238098
C	-0.999461	-2.417510	-0.655283
C	1.478273	4.442362	0.515484
C	-3.189159	-1.660777	0.873119
C	-2.275079	-2.809905	-1.036931
C	2.466549	4.767017	-0.394811
C	-3.361231	-2.425445	-0.269759
H	0.736325	0.413676	2.384313
H	-0.161841	0.831383	0.931887
H	0.871623	-1.846666	1.769877
H	3.186078	-0.726811	1.797728
H	3.208014	0.933999	2.375663
H	4.138452	0.488608	0.946414
H	0.970694	-0.551874	-2.369463
H	1.479716	1.107508	-2.163409
H	0.061955	0.518593	-1.290869
H	0.523618	2.838134	1.559024
H	3.735864	1.878380	-1.111214
H	-1.786566	-0.676374	2.132674
H	-0.161417	-2.728114	-1.263437
H	0.866237	5.215953	0.957734
H	-4.038118	-1.362732	1.472861
H	-2.412196	-3.409410	-1.926558
H	2.634708	5.799615	-0.675908

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	1.733543
O2	N3	1.410929
O2	C7	1.432536
N3	C5	1.477722
N3	C11	1.458110
N4	C19	1.330289
N4	C13	1.325297
C5	C9	1.531435
C5	C8	1.509959
C5	C6	1.535082
C6	H21	1.088883
C6	C7	1.532581
C6	H22	1.091131
C7	H23	1.094651
C7	C10	1.510239
C8	C12	1.387612
C8	C13	1.394341
C9	H25	1.090021
C9	H24	1.090339
C9	H26	1.090242
C10	C14	1.393198
C10	C15	1.390431
C11	H28	1.087987
C11	H27	1.088177
C11	H29	1.095105
C12	C16	1.387318
C12	H30	1.081879
C13	H31	1.084523
C14	H32	1.083136
C14	C17	1.385767
C15	C18	1.388103
C15	H33	1.081038
C16	C19	1.382291
C16	H34	1.081026
C17	H35	1.081320
C17	C20	1.385820
C18	H36	1.081501
C18	C20	1.384228
C19	H37	1.083306

Solvation input


CPCM Dielectric	-0.02701848Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1264.88440123	Eh
Nuclear Repulsion	1630.36494023	Eh
Electronic Energy	-2895.24934146	Eh
One Electron Energy	-4965.69876465	Eh
Two Electron Energy	2070.44942319	Eh
Potential Energy	-2525.53686720	Eh
Kinetic Energy	1260.65246597	Eh
Virial Ratio	2.00335694
Dispersion correction	-0.019338754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.61638	-20.40677	-0.79040
y	12.27427	-11.41197	0.86230
z	6.04734	-4.29758	1.74976
μ [Debye]			5.34983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88440123	Eh
Final Single Point Energy	-1264.90373998
CPCM Dielectric	-0.02701848	Eh
Nuclear Repulsion	1630.36494023	Eh
Dispersion correction	-0.019338754	Eh

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