pyrisoxazole_RR_CONF7_gas

Title:	pyrisoxazole_RR_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212803
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_RR_CONF7_gas
Cl	-6.036800	-1.022443	-0.429586
O	0.004165	1.554791	0.712357
N	1.412508	1.507772	0.584695
N	5.128321	-0.941009	-1.073374
C	1.649935	0.366357	-0.317372
C	0.659144	-0.653292	0.287757
C	-0.349198	0.238591	1.052076
C	3.089271	-0.073926	-0.142787
C	1.284778	0.648529	-1.776795
C	-1.783684	-0.021045	0.690571
C	1.852501	2.801901	0.130849
C	3.677271	-0.076646	1.120859
C	3.876247	-0.519674	-1.198794
C	-2.470725	0.750197	-0.238668
C	-2.439693	-1.099575	1.274206
C	4.981687	-0.509756	1.263448
C	-3.779371	0.447173	-0.583432
C	-3.742730	-1.419148	0.933616
C	5.667174	-0.933208	0.133040
C	-4.407939	-0.639032	0.000995
H	0.179796	-1.250250	-0.487899
H	1.158724	-1.342679	0.967414
H	-0.217345	0.083462	2.131815
H	0.278217	1.060381	-1.846061
H	1.292205	-0.268883	-2.364868
H	1.971014	1.351314	-2.250422
H	1.678152	3.535786	0.916386
H	1.361345	3.149046	-0.785160
H	2.926434	2.749660	-0.045993
H	3.112933	0.273024	1.975223
H	3.483456	-0.543852	-2.208627
H	-1.991823	1.605069	-0.695248
H	-1.927210	-1.706199	2.011871
H	5.464029	-0.518654	2.231450
H	-4.307570	1.057276	-1.303127
H	-4.239334	-2.262095	1.393632
H	6.691664	-1.281367	0.207422

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	1.727887
O2	N3	1.414899
O2	C7	1.404513
N3	C5	1.474084
N3	C11	1.440257
N4	C13	1.327005
N4	C19	1.321309
C5	C6	1.545164
C5	C9	1.530646
C5	C8	1.515261
C6	C7	1.548029
C6	H21	1.089851
C6	H22	1.089389
C7	C10	1.501948
C7	H23	1.098766
C8	C12	1.393755
C8	C13	1.390386
C9	H26	1.090481
C9	H24	1.089764
C9	H25	1.089738
C10	C15	1.390757
C10	C14	1.389361
C11	H28	1.095818
C11	H29	1.089649
C11	H27	1.089061
C12	C16	1.381817
C12	H30	1.081982
C13	H31	1.083804
C14	C17	1.386809
C14	H32	1.081027
C15	C18	1.384209
C15	H33	1.083873
C16	C19	1.388174
C16	H34	1.081555
C17	C20	1.384375
C17	H35	1.081287
C18	C20	1.385953
C18	H36	1.081106
C19	H37	1.084586

Total SCF energy

	Value	Units
Total Energy	-1264.87173511	Eh
Nuclear Repulsion	1610.25591789	Eh
Electronic Energy	-2875.12765301	Eh
One Electron Energy	-4925.32026682	Eh
Two Electron Energy	2050.19261381	Eh
Potential Energy	-2525.55719451	Eh
Kinetic Energy	1260.68545939	Eh
Virial Ratio	2.00332063
Dispersion correction	-0.018600758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.61711	-24.24011	0.37700
y	7.04251	-6.90084	0.14167
z	-0.60988	1.09685	0.48697
μ [Debye]			1.60624

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87173511	Eh
Final Single Point Energy	-1264.89033587
Nuclear Repulsion	1610.25591789	Eh
Dispersion correction	-0.018600758	Eh

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