pyrisoxazole_RR_CONF6_gas

Title:	pyrisoxazole_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212804
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_RR_CONF6_gas
Cl	-6.027777	-0.177106	-0.236239
O	0.511270	1.212706	0.691851
N	0.934781	1.034754	-0.652227
N	5.378935	-0.345130	-0.554639
C	1.584102	-0.294403	-0.672042
C	0.637799	-1.082673	0.257814
C	-0.142390	0.014004	1.018627
C	3.007359	-0.265038	-0.131693
C	1.494309	-0.819376	-2.100570
C	-1.616792	0.012986	0.692551
C	1.751729	2.173249	-0.990513
C	3.276884	-0.042863	1.219284
C	4.118256	-0.404539	-0.961116
C	-2.452418	-0.863356	1.375614
C	-2.170796	0.837304	-0.279703
C	4.587139	0.028441	1.656489
C	-3.807827	-0.933359	1.097846
C	-3.526165	0.781439	-0.565639
C	5.606382	-0.130102	0.729659
C	-4.337998	-0.105620	0.122130
H	-0.039506	-1.711952	-0.319009
H	1.189186	-1.739801	0.929582
H	-0.030118	-0.106062	2.100873
H	2.030717	-0.194132	-2.814875
H	0.450031	-0.839634	-2.407493
H	1.895103	-1.830262	-2.176242
H	2.580940	2.352830	-0.298319
H	1.125417	3.063856	-1.027583
H	2.161913	2.016299	-1.987533
H	2.476923	0.076864	1.937110
H	3.993129	-0.582658	-2.022787
H	-2.044157	-1.506200	2.147609
H	-1.543521	1.522245	-0.831865
H	4.816470	0.202031	2.699210
H	-4.445526	-1.618007	1.639623
H	-3.949346	1.426738	-1.323238
H	6.645526	-0.084942	1.036837

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	1.728841
O2	N3	1.420413
O2	C7	1.403902
N3	C5	1.479415
N3	C11	1.441531
N4	C13	1.325920
N4	C19	1.321889
C5	C6	1.543208
C5	C9	1.524582
C5	C8	1.522662
C6	C7	1.546037
C6	H21	1.089706
C6	H22	1.089549
C7	C10	1.510029
C7	H23	1.094659
C8	C12	1.395401
C8	C13	1.393375
C9	H24	1.090365
C9	H26	1.090070
C9	H25	1.088636
C10	C14	1.390259
C10	C15	1.389856
C11	H27	1.094976
C11	H29	1.089465
C11	H28	1.089413
C12	C16	1.383113
C12	H30	1.081456
C13	H31	1.083757
C14	C17	1.385348
C14	H32	1.084390
C15	C18	1.386328
C15	H33	1.080510
C16	C19	1.386725
C16	H34	1.081662
C17	C20	1.385011
C17	H35	1.081168
C18	C20	1.385270
C18	H36	1.081411
C19	H37	1.084536

Total SCF energy

	Value	Units
Total Energy	-1264.86910348	Eh
Nuclear Repulsion	1630.01464361	Eh
Electronic Energy	-2894.88374709	Eh
One Electron Energy	-4964.90748385	Eh
Two Electron Energy	2070.02373676	Eh
Potential Energy	-2525.54471317	Eh
Kinetic Energy	1260.67560969	Eh
Virial Ratio	2.00332639
Dispersion correction	-0.019229969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.54958	-24.17068	0.37890
y	0.16751	-0.44999	-0.28248
z	-2.87296	3.30698	0.43401
μ [Debye]			1.63097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86910348	Eh
Final Single Point Energy	-1264.88833345
Nuclear Repulsion	1630.01464361	Eh
Dispersion correction	-0.019229969	Eh

Report data

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