pyrisoxazole_RS_CONF9_gas

Title:	pyrisoxazole_RS_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212754
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_CONF9_gas
Cl	-4.769645	-0.715871	0.012031
O	1.797075	-1.262676	-1.110411
N	2.863203	-0.411308	-0.769102
N	0.474537	2.851033	-1.290720
C	2.453319	0.172231	0.508853
C	1.841186	-1.040872	1.225619
C	1.159184	-1.766482	0.062533
C	1.409682	1.247439	0.231521
C	3.616353	0.799173	1.268913
C	-0.329202	-1.514449	-0.005139
C	4.092445	-1.178124	-0.767802
C	0.497776	1.647585	1.198775
C	1.353509	1.904009	-0.995452
C	-0.917033	-0.770274	-1.019247
C	-1.143346	-2.030337	0.998054
C	-0.427575	2.632265	0.901705
C	-2.281487	-0.523245	-1.017682
C	-2.506933	-1.791899	1.013399
C	-0.402445	3.198936	-0.362309
C	-3.068893	-1.029985	0.001290
H	2.633871	-1.651398	1.663358
H	1.151597	-0.790940	2.028889
H	1.329443	-2.848218	0.129784
H	4.360670	0.062071	1.571155
H	3.244407	1.280835	2.172488
H	4.105324	1.566897	0.668613
H	4.933846	-0.499709	-0.636173
H	4.200843	-1.643946	-1.745076
H	4.157016	-1.965133	-0.004268
H	0.487629	1.190011	2.180377
H	2.050390	1.633569	-1.778982
H	-0.312160	-0.366460	-1.817646
H	-0.710363	-2.628662	1.792283
H	-1.159843	2.948225	1.631763
H	-2.725849	0.066658	-1.807314
H	-3.126668	-2.194689	1.802508
H	-1.116899	3.967748	-0.635764

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	1.729549
O2	C7	1.427068
O2	N3	1.406395
N3	C5	1.463452
N3	C11	1.448808
N4	C13	1.325379
N4	C19	1.323662
C5	C6	1.536255
C5	C9	1.524269
C5	C8	1.523865
C6	C7	1.531145
C6	H21	1.092111
C6	H22	1.087769
C7	C10	1.511090
C7	H23	1.097116
C8	C13	1.392732
C8	C12	1.388261
C9	H26	1.090345
C9	H24	1.090265
C9	H25	1.089399
C10	C15	1.391175
C10	C14	1.388437
C11	H29	1.098425
C11	H27	1.088820
C11	H28	1.088028
C12	C16	1.383517
C12	H30	1.083060
C13	H31	1.082913
C14	C17	1.386636
C14	H32	1.079990
C15	C18	1.384362
C15	H33	1.084558
C16	C19	1.385453
C16	H34	1.081218
C17	C20	1.383871
C17	H35	1.081185
C18	C20	1.385885
C18	H36	1.081205
C19	H37	1.084571

Total SCF energy

	Value	Units
Total Energy	-1264.86852509	Eh
Nuclear Repulsion	1714.00794250	Eh
Electronic Energy	-2978.87646759	Eh
One Electron Energy	-5133.24122687	Eh
Two Electron Energy	2154.36475928	Eh
Potential Energy	-2525.55979146	Eh
Kinetic Energy	1260.69126637	Eh
Virial Ratio	2.00331347
Dispersion correction	-0.021631895	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.78515	-27.61539	1.16976
y	-0.10120	-0.51272	-0.61393
z	6.72419	-5.18579	1.53840
μ [Debye]			5.15422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86852509	Eh
Final Single Point Energy	-1264.89015698
Nuclear Repulsion	1714.0079425	Eh
Dispersion correction	-0.021631895	Eh

Report data

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