pyrisoxazole_RS_CONF25_gas

Title:	pyrisoxazole_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212769
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_CONF25_gas
Cl	-4.911400	-1.958904	-1.023334
O	1.776567	-1.611045	-0.341929
N	1.896798	-0.234657	-0.667127
N	2.294904	4.194118	0.911083
C	2.162769	0.413266	0.628234
C	1.140808	-0.337255	1.513952
C	0.847360	-1.625976	0.710195
C	1.811528	1.880102	0.482760
C	3.581405	0.178249	1.151358
C	-0.586805	-1.704025	0.239336
C	2.911655	-0.109326	-1.680598
C	0.649316	2.255871	-0.189492
C	2.590556	2.903614	1.008336
C	-0.935893	-1.640242	-1.102876
C	-1.598601	-1.858627	1.182472
C	0.332896	3.596163	-0.299551
C	-2.264782	-1.714541	-1.494618
C	-2.928575	-1.939233	0.807027
C	1.189825	4.529234	0.269186
C	-3.254802	-1.863105	-0.538047
H	1.558646	-0.549287	2.498457
H	0.234907	0.248003	1.665042
H	1.071185	-2.519347	1.300375
H	4.336739	0.702038	0.564810
H	3.820048	-0.885390	1.131734
H	3.676798	0.511911	2.184643
H	3.872028	-0.566691	-1.418230
H	3.067821	0.952360	-1.869147
H	2.556219	-0.562074	-2.605561
H	0.008819	1.499016	-0.624367
H	3.507370	2.682715	1.542552
H	-0.170401	-1.531566	-1.858180
H	-1.350449	-1.920711	2.236514
H	-0.560932	3.917228	-0.816919
H	-2.526937	-1.660627	-2.542565
H	-3.703565	-2.063134	1.551161
H	0.972941	5.589818	0.201934

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	1.728872
O2	N3	1.419385
O2	C7	1.403785
N3	C5	1.472584
N3	C11	1.439710
N4	C13	1.327505
N4	C19	1.321187
C5	C6	1.546668
C5	C9	1.530170
C5	C8	1.515302
C6	C7	1.546913
C6	H21	1.090319
C6	H22	1.089042
C7	C10	1.511499
C7	H23	1.093856
C8	C12	1.394224
C8	C13	1.389493
C9	H24	1.090377
C9	H25	1.090258
C9	H26	1.090004
C10	C15	1.391811
C10	C14	1.388331
C11	H27	1.095598
C11	H28	1.089548
C11	H29	1.089437
C12	C16	1.381527
C12	H30	1.082674
C13	H31	1.083850
C14	C17	1.387418
C14	H32	1.080867
C15	C18	1.384300
C15	H33	1.084637
C16	C19	1.388672
C16	H34	1.081518
C17	C20	1.384644
C17	H35	1.081584
C18	C20	1.386161
C18	H36	1.081525
C19	H37	1.084620

Total SCF energy

	Value	Units
Total Energy	-1264.87160744	Eh
Nuclear Repulsion	1646.72621807	Eh
Electronic Energy	-2911.59782551	Eh
One Electron Energy	-4998.39050706	Eh
Two Electron Energy	2086.79268155	Eh
Potential Energy	-2525.54816010	Eh
Kinetic Energy	1260.67655266	Eh
Virial Ratio	2.00332762
Dispersion correction	-0.019328666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.68271	-25.24361	0.43911
y	6.24834	-6.54109	-0.29275
z	4.46397	-4.23682	0.22715
μ [Debye]			1.46041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87160744	Eh
Final Single Point Energy	-1264.89093611
Nuclear Repulsion	1646.72621807	Eh
Dispersion correction	-0.019328666	Eh

Report data

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