pyrisoxazole_RS_CONF2_water

Title:	pyrisoxazole_RS_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212716
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RS_CONF2_water
Cl	-4.688222	-0.417586	-0.036008
O	1.846481	-1.343169	-1.115591
N	2.897999	-0.442721	-0.801834
N	-0.470204	2.459066	1.023033
C	2.474819	0.151942	0.471705
C	1.894532	-1.060680	1.209037
C	1.179988	-1.785176	0.072445
C	1.394888	1.189382	0.187695
C	3.620446	0.817687	1.221684
C	-0.295610	-1.461955	-0.006305
C	4.138347	-1.198980	-0.755249
C	1.259255	1.810313	-1.045870
C	0.504731	1.575248	1.185331
C	-1.114281	-1.791028	1.070470
C	-0.867466	-0.832741	-1.104815
C	0.239548	2.729628	-1.235002
C	-2.463402	-1.477611	1.071506
C	-2.216994	-0.512598	-1.121367
C	-0.606900	3.009921	-0.177907
C	-3.003708	-0.832765	-0.029638
H	2.702395	-1.669925	1.616856
H	1.237346	-0.813073	2.038645
H	1.300933	-2.869585	0.165299
H	3.232928	1.297972	2.119746
H	4.096806	1.589125	0.616035
H	4.379403	0.102093	1.536924
H	4.280859	-1.688779	-1.716851
H	4.192064	-1.962223	0.028794
H	4.970023	-0.509044	-0.623949
H	1.928252	1.567230	-1.858807
H	0.580741	1.150906	2.180175
H	-0.698743	-2.292289	1.936708
H	-0.265107	-0.565181	-1.960100
H	0.099978	3.217922	-2.189635
H	-3.080784	-1.732368	1.921833
H	-2.642136	-0.009771	-1.979138
H	-1.421601	3.714099	-0.298999

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	1.734936
O2	C7	1.432136
O2	N3	1.419486
N3	C5	1.467858
N3	C11	1.453465
N4	C19	1.328301
N4	C13	1.325886
C5	C6	1.533246
C5	C8	1.524203
C5	C9	1.522546
C6	C7	1.525552
C6	H21	1.090935
C6	H22	1.086946
C7	C10	1.512634
C7	H23	1.095076
C8	C13	1.391600
C8	C12	1.387672
C9	H25	1.090342
C9	H26	1.089709
C9	H24	1.089660
C10	C14	1.392105
C10	C15	1.389120
C11	H28	1.095513
C11	H29	1.088548
C11	H27	1.088527
C12	C16	1.385898
C12	H30	1.080515
C13	H31	1.084232
C14	C17	1.385048
C14	H32	1.083652
C15	C18	1.387080
C15	H33	1.079786
C16	C19	1.382927
C16	H34	1.081312
C17	C20	1.385740
C17	H35	1.081257
C18	C20	1.383220
C18	H36	1.081366
C19	H37	1.083636

Solvation input


CPCM Dielectric	-0.02600841Eh
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	-1264.88299813	Eh
Nuclear Repulsion	1727.47272606	Eh
Electronic Energy	-2992.35572419	Eh
One Electron Energy	-5160.90758490	Eh
Two Electron Energy	2168.55186071	Eh
Potential Energy	-2525.56385610	Eh
Kinetic Energy	1260.68085797	Eh
Virial Ratio	2.00333323
Dispersion correction	-0.022185378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.88244	-27.56140	2.32105
y	-0.54812	-0.19110	-0.73922
z	3.36277	-2.83078	0.53199
μ [Debye]			6.33755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88299813	Eh
Final Single Point Energy	-1264.90518351
CPCM Dielectric	-0.02600841	Eh
Nuclear Repulsion	1727.47272606	Eh
Dispersion correction	-0.022185378	Eh

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