pyrisoxazole_RS_CONF14_gas

Title:	pyrisoxazole_RS_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434262
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_CONF14_gas
Cl	-4.971700	-1.292862	-0.142798
O	1.600383	-0.917223	-1.187129
N	2.792153	-0.287886	-0.808738
N	0.210478	3.193164	1.281366
C	2.476393	0.267054	0.508156
C	1.656449	-0.865293	1.162943
C	1.033760	-1.574010	-0.052569
C	1.643095	1.526262	0.308095
C	3.726526	0.633403	1.301653
C	-0.466117	-1.493773	-0.123735
C	3.883317	-1.241119	-0.863676
C	1.597322	2.199874	-0.905419
C	0.930944	2.086734	1.364982
C	-1.227822	-2.542620	0.376730
C	-1.122865	-0.381916	-0.640755
C	0.839995	3.355522	-1.008749
C	-2.612457	-2.489924	0.381843
C	-2.506450	-0.317151	-0.646929
C	0.161909	3.810575	0.110707
C	-3.244926	-1.371125	-0.133342
H	2.316194	-1.540905	1.711516
H	0.904450	-0.512261	1.865764
H	1.322032	-2.633660	-0.051142
H	3.442938	1.098409	2.244934
H	4.337879	1.352154	0.755141
H	4.336421	-0.238724	1.537979
H	4.823902	-0.715091	-0.709843
H	3.907837	-1.668290	-1.864085
H	3.827566	-2.064187	-0.138244
H	2.140044	1.812654	-1.756489
H	0.938907	1.613799	2.343152
H	-0.736648	-3.425313	0.769474
H	-0.558878	0.445158	-1.047570
H	0.776600	3.895278	-1.943912
H	-3.192670	-3.313682	0.773580
H	-3.007762	0.551319	-1.050984
H	-0.440691	4.710983	0.065069

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	1.728573
O2	N3	1.399843
O2	C7	1.428166
N3	C5	1.463514
N3	C11	1.449935
N4	C13	1.322970
N4	C19	1.324386
C5	C8	1.523159
C5	C9	1.525346
C5	C6	1.543782
C6	H21	1.092084
C6	C7	1.538665
C6	H22	1.088160
C7	H23	1.098163
C7	C10	1.503707
C8	C12	1.388692
C8	C13	1.392228
C9	H25	1.090427
C9	H26	1.090150
C9	H24	1.089234
C10	C14	1.389511
C10	C15	1.390990
C11	H29	1.098545
C11	H28	1.088069
C11	H27	1.088609
C12	H30	1.081114
C12	C16	1.385548
C13	H31	1.086530
C14	H32	1.083811
C14	C17	1.385647
C15	C18	1.385114
C15	H33	1.080570
C16	H34	1.081612
C16	C19	1.385661
C17	H35	1.081056
C17	C20	1.384610
C18	H36	1.081117
C18	C20	1.385633
C19	H37	1.084410

Total SCF energy

	Value	Units
Total Energy	-1264.87116423	Eh
Nuclear Repulsion	1675.93801533	Eh
Electronic Energy	-2940.80917956	Eh
One Electron Energy	-5056.97014033	Eh
Two Electron Energy	2116.16096077	Eh
Potential Energy	-2525.55742953	Eh
Kinetic Energy	1260.68626530	Eh
Virial Ratio	2.00331954
Dispersion correction	-0.020167111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.39640	-28.84486	1.55154
y	1.20557	-1.82846	-0.62288
z	3.47511	-3.32171	0.15339
μ [Debye]			4.26748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87116423	Eh
Final Single Point Energy	-1264.89133134
Nuclear Repulsion	1675.93801533	Eh
Dispersion correction	-0.020167111	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License