pyrisoxazole_RS_CONF10_gas

Title:	pyrisoxazole_RS_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434265
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_RS_CONF10_gas
Cl	-4.769625	-0.716707	-0.015743
O	1.799657	-1.237520	-1.132674
N	2.864868	-0.393093	-0.771919
N	0.479766	2.881643	-1.230943
C	2.452631	0.164553	0.516861
C	1.838414	-1.062593	1.207391
C	1.159603	-1.765193	0.028445
C	1.410341	1.245996	0.259606
C	3.614761	0.774484	1.291961
C	-0.328763	-1.512707	-0.037692
C	4.094278	-1.159457	-0.784103
C	0.497141	1.627168	1.233301
C	1.357204	1.927813	-0.953626
C	-1.145325	-2.049806	0.952341
C	-0.914311	-0.747926	-1.037683
C	-0.426364	2.619012	0.955000
C	-2.509076	-1.812491	0.968904
C	-2.278886	-0.501532	-1.034559
C	-0.398370	3.211465	-0.297095
C	-3.068742	-1.029846	-0.028559
H	2.629984	-1.681657	1.635159
H	1.146572	-0.828687	2.013585
H	1.330483	-2.847976	0.074468
H	4.105959	1.553807	0.708642
H	4.357579	0.030202	1.579985
H	3.241819	1.237825	2.204667
H	4.935380	-0.483441	-0.638589
H	4.203862	-1.606191	-1.770095
H	4.158571	-1.961240	-0.035896
H	0.484860	1.149674	2.205384
H	2.055084	1.672566	-1.741360
H	-0.714170	-2.664524	1.734960
H	-0.307551	-0.327433	-1.825944
H	-1.159537	2.920863	1.690120
H	-3.130744	-2.232011	1.747709
H	-2.721364	0.104547	-1.812901
H	-1.111301	3.986747	-0.555850

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	1.729515
O2	N3	1.406370
O2	C7	1.426992
N3	C5	1.463510
N3	C11	1.448762
N4	C19	1.323623
N4	C13	1.325366
C5	C8	1.523833
C5	C9	1.524251
C5	C6	1.536223
C6	H22	1.087799
C6	H21	1.092158
C6	C7	1.531125
C7	H23	1.097150
C7	C10	1.511078
C8	C13	1.392706
C8	C12	1.388275
C9	H24	1.090358
C9	H25	1.090272
C9	H26	1.089405
C10	C15	1.388430
C10	C14	1.391192
C11	H29	1.098546
C11	H28	1.088007
C11	H27	1.088864
C12	C16	1.383498
C12	H30	1.083096
C13	H31	1.082918
C14	H32	1.084558
C14	C17	1.384344
C15	H33	1.079966
C15	C18	1.386645
C16	H34	1.081230
C16	C19	1.385470
C17	H35	1.081206
C17	C20	1.385890
C18	C20	1.383844
C18	H36	1.081173
C19	H37	1.084568

Total SCF energy

	Value	Units
Total Energy	-1264.86854881	Eh
Nuclear Repulsion	1713.74104658	Eh
Electronic Energy	-2978.60959539	Eh
One Electron Energy	-5132.70719009	Eh
Two Electron Energy	2154.09759470	Eh
Potential Energy	-2525.55984246	Eh
Kinetic Energy	1260.69129365	Eh
Virial Ratio	2.00331346
Dispersion correction	-0.021618428	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.77529	-27.60877	1.16652
y	-0.22860	-0.41613	-0.64473
z	6.78879	-5.26065	1.52813
μ [Debye]			5.15405

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86854881	Eh
Final Single Point Energy	-1264.89016724
Nuclear Repulsion	1713.74104658	Eh
Dispersion correction	-0.021618428	Eh

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