pyrisoxazole_RS_CONF20_gas

Title:	pyrisoxazole_RS_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212774
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_CONF20_gas
Cl	-4.846634	-1.901938	-1.091234
O	1.830017	-1.674068	-0.286273
N	1.925077	-0.299794	-0.626538
N	2.155956	4.161352	0.857933
C	2.176098	0.371650	0.660718
C	1.199443	-0.412350	1.571625
C	0.885525	-1.684062	0.751148
C	1.758687	1.819508	0.498886
C	3.608962	0.205012	1.169842
C	-0.543006	-1.726730	0.256002
C	2.933786	-0.162671	-1.643858
C	0.561102	2.129617	-0.144262
C	2.508929	2.886908	0.976173
C	-1.579949	-1.783730	1.182016
C	-0.861801	-1.737174	-1.095331
C	0.183727	3.452076	-0.273550
C	-2.903769	-1.840043	0.780672
C	-2.183506	-1.786516	-1.513473
C	1.018169	4.433940	0.244372
C	-3.198540	-1.836988	-0.573479
H	1.668637	-0.648536	2.527178
H	0.297816	0.158996	1.786640
H	1.081954	-2.589265	1.332763
H	3.887839	-0.849056	1.170345
H	3.703810	0.565165	2.194417
H	4.336159	0.744219	0.562019
H	3.904899	-0.596231	-1.380538
H	3.066170	0.900423	-1.842747
H	2.585324	-0.631417	-2.563499
H	-0.059830	1.336583	-0.541707
H	3.450720	2.717582	1.485325
H	-1.358325	-1.786195	2.243569
H	-0.077224	-1.705671	-1.837644
H	-0.739353	3.722310	-0.768076
H	-3.698219	-1.886733	1.512556
H	-2.420718	-1.788964	-2.568599
H	0.753576	5.482447	0.160482

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	1.728729
O2	N3	1.418959
O2	C7	1.402999
N3	C5	1.473389
N3	C11	1.439179
N4	C13	1.327697
N4	C19	1.321106
C5	C6	1.548632
C5	C9	1.529730
C5	C8	1.515491
C6	C7	1.545632
C6	H21	1.090417
C6	H22	1.088852
C7	C10	1.512511
C7	H23	1.093733
C8	C12	1.394280
C8	C13	1.389248
C9	H26	1.090417
C9	H24	1.090336
C9	H25	1.090165
C10	C14	1.391403
C10	C15	1.388467
C11	H27	1.095615
C11	H28	1.089611
C11	H29	1.089444
C12	C16	1.381313
C12	H30	1.082784
C13	H31	1.083918
C14	C17	1.384467
C14	H32	1.084444
C15	C18	1.387149
C15	H33	1.080547
C16	C19	1.388738
C16	H34	1.081508
C17	C20	1.385866
C17	H35	1.081196
C18	C20	1.384352
C18	H36	1.081465
C19	H37	1.084626

Total SCF energy

	Value	Units
Total Energy	-1264.87144044	Eh
Nuclear Repulsion	1652.57044182	Eh
Electronic Energy	-2917.44188226	Eh
One Electron Energy	-5010.08659494	Eh
Two Electron Energy	2092.64471269	Eh
Potential Energy	-2525.55326019	Eh
Kinetic Energy	1260.68181976	Eh
Virial Ratio	2.00332330
Dispersion correction	-0.019494193	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.57709	-25.13765	0.43944
y	5.95582	-6.29953	-0.34371
z	4.83731	-4.57822	0.25909
μ [Debye]			1.56350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87144044	Eh
Final Single Point Energy	-1264.89093463
Nuclear Repulsion	1652.57044182	Eh
Dispersion correction	-0.019494193	Eh

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