pyrisoxazole_RS_CONF3_gas

Title:	pyrisoxazole_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212764
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_CONF3_gas
Cl	-4.915794	-1.367832	0.118361
O	1.659704	-1.181341	-1.059385
N	2.804719	-0.428906	-0.767242
N	-0.073624	3.081949	0.808990
C	2.441021	0.277671	0.461741
C	1.704433	-0.813084	1.262993
C	1.090241	-1.679533	0.151425
C	1.520736	1.433349	0.090829
C	3.654452	0.840351	1.195209
C	-0.411550	-1.605688	0.078585
C	3.955055	-1.307811	-0.691750
C	1.479585	1.957896	-1.194379
C	0.723593	2.053227	1.048483
C	-1.076837	-0.665446	-0.699408
C	-1.165002	-2.479358	0.854626
C	0.643557	3.029648	-1.460480
C	-2.460802	-0.590695	-0.689271
C	-2.548109	-2.413224	0.878443
C	-0.116877	3.554030	-0.427205
C	-3.189921	-1.462005	0.102478
H	2.419275	-1.387066	1.856809
H	0.954440	-0.428295	1.950844
H	1.378219	-2.729414	0.293599
H	4.216598	1.520095	0.554228
H	4.324841	0.057163	1.550069
H	3.326534	1.408716	2.064659
H	3.943808	-2.030347	0.135584
H	4.857682	-0.705161	-0.606248
H	4.019515	-1.860748	-1.626624
H	2.086469	1.518405	-1.973814
H	0.725724	1.701156	2.076131
H	-0.521706	0.019244	-1.323748
H	-0.667158	-3.231472	1.455989
H	0.581633	3.452606	-2.453979
H	-2.968351	0.146616	-1.295656
H	-3.120890	-3.098344	1.487840
H	-0.784122	4.391066	-0.600954

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	1.728513
O2	C7	1.427776
O2	N3	1.400916
N3	C5	1.463532
N3	C11	1.449636
N4	C19	1.323975
N4	C13	1.323322
C5	C6	1.540881
C5	C9	1.525450
C5	C8	1.523185
C6	C7	1.537384
C6	H21	1.092278
C6	H22	1.087976
C7	C10	1.505369
C7	H23	1.097905
C8	C13	1.391685
C8	C12	1.388741
C9	H24	1.090375
C9	H25	1.090289
C9	H26	1.089271
C10	C15	1.390406
C10	C14	1.389941
C11	H27	1.098484
C11	H28	1.088684
C11	H29	1.088064
C12	C16	1.385065
C12	H30	1.081194
C13	H31	1.086287
C14	C17	1.386019
C14	H32	1.080172
C15	C18	1.384892
C15	H33	1.084049
C16	C19	1.385963
C16	H34	1.081558
C17	C20	1.384797
C17	H35	1.081174
C18	C20	1.385230
C18	H36	1.081125
C19	H37	1.084451

Total SCF energy

	Value	Units
Total Energy	-1264.87067789	Eh
Nuclear Repulsion	1684.42898444	Eh
Electronic Energy	-2949.29966233	Eh
One Electron Energy	-5074.00635266	Eh
Two Electron Energy	2124.70669034	Eh
Potential Energy	-2525.55916427	Eh
Kinetic Energy	1260.68848638	Eh
Virial Ratio	2.00331739
Dispersion correction	-0.020465835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.36043	-28.74223	1.61820
y	2.17226	-2.67949	-0.50723
z	3.00112	-2.76142	0.23970
μ [Debye]			4.35331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87067789	Eh
Final Single Point Energy	-1264.89114372
Nuclear Repulsion	1684.42898444	Eh
Dispersion correction	-0.020465835	Eh

Report data

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