pyrisoxazole_RS_CONF4_water

Title:	pyrisoxazole_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212708
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_CONF4_water
Cl	-4.722664	-0.475436	-0.036218
O	1.829121	-1.270993	-1.151278
N	2.904010	-0.414897	-0.802852
N	-0.399639	2.536128	1.059984
C	2.483585	0.157949	0.481504
C	1.863953	-1.057349	1.183269
C	1.164122	-1.756882	0.019932
C	1.438383	1.233926	0.213841
C	3.639210	0.770095	1.261823
C	-0.314097	-1.450971	-0.055510
C	4.121471	-1.207918	-0.763290
C	1.334591	1.888771	-1.005525
C	0.549602	1.622300	1.211631
C	-1.143899	-1.919510	0.959806
C	-0.878681	-0.702148	-1.080310
C	0.344942	2.842517	-1.182407
C	-2.498146	-1.628672	0.974942
C	-2.232456	-0.398037	-1.079171
C	-0.506085	3.120673	-0.128096
C	-3.030939	-0.859792	-0.048048
H	2.651191	-1.686029	1.601565
H	1.188865	-0.811832	1.999451
H	1.298305	-2.841831	0.084724
H	3.256582	1.232486	2.171460
H	4.142513	1.547403	0.685907
H	4.375247	0.024471	1.561420
H	4.971979	-0.544878	-0.616072
H	4.255563	-1.683985	-1.733078
H	4.149373	-1.985840	0.007379
H	2.004590	1.644982	-1.817512
H	0.602331	1.172584	2.197046
H	-0.732049	-2.517203	1.764570
H	-0.268903	-0.332124	-1.891100
H	0.230603	3.357745	-2.126256
H	-3.125185	-1.995899	1.775896
H	-2.652786	0.196496	-1.878811
H	-1.297302	3.852606	-0.240308

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	1.734878
O2	C7	1.431798
O2	N3	1.417634
N3	C5	1.467815
N3	C11	1.453499
N4	C19	1.328367
N4	C13	1.326325
C5	C6	1.534069
C5	C8	1.523751
C5	C9	1.522856
C6	C7	1.527240
C6	H21	1.090850
C6	H22	1.087279
C7	C10	1.511425
C7	H23	1.095134
C8	C13	1.391528
C8	C12	1.387965
C9	H25	1.090505
C9	H24	1.089793
C9	H26	1.089708
C10	C14	1.392468
C10	C15	1.389139
C11	H29	1.095387
C11	H28	1.088627
C11	H27	1.088420
C12	C16	1.385757
C12	H30	1.080581
C13	H31	1.084466
C14	C17	1.385208
C14	H32	1.083745
C15	C18	1.387513
C15	H33	1.079874
C16	C19	1.383181
C16	H34	1.081381
C17	C20	1.386201
C17	H35	1.081462
C18	C20	1.383477
C18	H36	1.081467
C19	H37	1.083671

Solvation input


CPCM Dielectric	-0.02602734Eh
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	-1264.88347342	Eh
Nuclear Repulsion	1720.75660807	Eh
Electronic Energy	-2985.64008149	Eh
One Electron Energy	-5147.45420052	Eh
Two Electron Energy	2161.81411903	Eh
Potential Energy	-2525.55707810	Eh
Kinetic Energy	1260.67360467	Eh
Virial Ratio	2.00333938
Dispersion correction	-0.021904834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.97009	-27.65008	2.32001
y	-0.60474	-0.18879	-0.79353
z	3.40786	-2.89236	0.51549
μ [Debye]			6.36864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88347342	Eh
Final Single Point Energy	-1264.90537826
CPCM Dielectric	-0.02602734	Eh
Nuclear Repulsion	1720.75660807	Eh
Dispersion correction	-0.021904834	Eh

Report data

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