pyrisoxazole_RR_CONF8_gas

Title:	pyrisoxazole_RR_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434279
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RR_CONF8_gas
Cl	-6.040604	-0.996388	-0.443678
O	0.009620	1.550264	0.702316
N	1.418456	1.503766	0.580892
N	5.142699	-0.940061	-1.065672
C	1.660511	0.363144	-0.321220
C	0.664061	-0.656996	0.275105
C	-0.345374	0.233861	1.039312
C	3.099176	-0.077199	-0.139686
C	1.303530	0.647274	-1.782422
C	-1.780365	-0.021864	0.675574
C	1.858343	2.798433	0.127697
C	3.682629	-0.082407	1.125942
C	3.891200	-0.519297	-1.194176
C	-2.465511	0.758149	-0.248294
C	-2.440230	-1.101775	1.252851
C	4.987087	-0.515779	1.271968
C	-3.775893	0.463182	-0.593077
C	-3.745425	-1.413368	0.912045
C	5.676868	-0.936384	0.143327
C	-4.408582	-0.624128	-0.014327
H	0.186107	-1.247365	-0.506736
H	1.157955	-1.352632	0.952877
H	-0.215027	0.077237	2.119117
H	1.317442	-0.269362	-2.371594
H	1.991114	1.352541	-2.250532
H	0.296217	1.056279	-1.857378
H	2.931166	2.745563	-0.054714
H	1.688300	3.531460	0.915043
H	1.362766	3.147020	-0.785344
H	3.116319	0.264120	1.980413
H	3.502613	-0.539034	-2.205805
H	-1.983462	1.614001	-0.700273
H	-1.930159	-1.716127	1.985964
H	5.466051	-0.526766	2.241733
H	-4.302452	1.080473	-1.307968
H	-4.245206	-2.257246	1.367571
H	6.701433	-1.283761	0.219829

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	1.728125
O2	C7	1.404459
O2	N3	1.414823
N3	C11	1.440503
N3	C5	1.474251
N4	C19	1.321752
N4	C13	1.326577
C5	C9	1.530776
C5	C8	1.515458
C5	C6	1.545704
C6	H21	1.090069
C6	H22	1.089594
C6	C7	1.548095
C7	C10	1.502298
C7	H23	1.098863
C8	C13	1.390936
C8	C12	1.393649
C9	H25	1.090550
C9	H24	1.089743
C9	H26	1.089763
C10	C14	1.389740
C10	C15	1.390999
C11	H28	1.089108
C11	H29	1.095789
C11	H27	1.089504
C12	C16	1.382297
C12	H30	1.082085
C13	H31	1.083874
C14	H32	1.081267
C14	C17	1.386716
C15	C18	1.384476
C15	H33	1.084000
C16	C19	1.387997
C16	H34	1.081652
C17	H35	1.081380
C17	C20	1.384735
C18	H36	1.081395
C18	C20	1.385944
C19	H37	1.084554

Total SCF energy

	Value	Units
Total Energy	-1264.87176611	Eh
Nuclear Repulsion	1609.79793222	Eh
Electronic Energy	-2874.66969834	Eh
One Electron Energy	-4924.40718305	Eh
Two Electron Energy	2049.73748471	Eh
Potential Energy	-2525.54745021	Eh
Kinetic Energy	1260.67568409	Eh
Virial Ratio	2.00332844
Dispersion correction	-0.018587636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.66335	-24.28582	0.37753
y	6.94900	-6.81205	0.13695
z	-0.59386	1.07929	0.48542
μ [Debye]			1.60137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87176611	Eh
Final Single Point Energy	-1264.89035375
Nuclear Repulsion	1609.79793222	Eh
Dispersion correction	-0.018587636	Eh

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