pyrisoxazole_RR_CONF3_water

Title:	pyrisoxazole_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212788
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_CONF3_water
Cl	-5.979808	-0.321454	0.092606
O	0.599800	0.768957	0.968916
N	1.238843	1.535231	-0.028954
N	4.798967	0.116646	1.460449
C	1.836132	0.507261	-0.888089
C	0.718157	-0.546308	-0.976176
C	0.038016	-0.413078	0.389299
C	3.073687	-0.058325	-0.204643
C	2.237958	1.049069	-2.254828
C	-1.470160	-0.365250	0.329659
C	0.264353	2.395788	-0.681617
C	3.685726	-1.205154	-0.700609
C	3.685649	0.557874	0.881035
C	-2.155958	-1.328716	-0.406909
C	-2.207441	0.595864	1.011794
C	4.846722	-1.673848	-0.110665
C	-3.539423	-1.325518	-0.484268
C	-3.593803	0.614946	0.942847
C	5.364864	-0.978110	0.968686
C	-4.249088	-0.344893	0.191049
H	0.034508	-0.299685	-1.790720
H	1.083981	-1.554213	-1.160413
H	0.330827	-1.240910	1.043016
H	2.957950	1.862966	-2.164951
H	1.379097	1.402809	-2.824218
H	2.706651	0.258889	-2.840282
H	0.791103	3.089360	-1.334477
H	-0.234622	2.993178	0.078857
H	-0.500346	1.880741	-1.272896
H	3.268827	-1.734306	-1.549010
H	3.263817	1.459422	1.303423
H	-1.610564	-2.098041	-0.939862
H	-1.710915	1.352314	1.603221
H	5.341787	-2.561248	-0.479613
H	-4.052780	-2.077754	-1.067350
H	-4.150492	1.375763	1.472713
H	6.272041	-1.317491	1.454441

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	1.733676
O2	C7	1.431350
O2	N3	1.411133
N3	C5	1.466830
N3	C11	1.454702
N4	C13	1.330368
N4	C19	1.326861
C5	C6	1.538712
C5	C9	1.524138
C5	C8	1.522671
C6	C7	1.531295
C6	H21	1.091641
C6	H22	1.087954
C7	C10	1.510112
C7	H23	1.094710
C8	C12	1.391327
C8	C13	1.390286
C9	H24	1.090364
C9	H25	1.089486
C9	H26	1.089410
C10	C14	1.393240
C10	C15	1.390191
C11	H29	1.095285
C11	H27	1.088455
C11	H28	1.088196
C12	C16	1.384059
C12	H30	1.083324
C13	H31	1.081269
C14	C17	1.385630
C14	H32	1.083215
C15	C18	1.388207
C15	H33	1.080991
C16	C19	1.384746
C16	H34	1.081060
C17	C20	1.386111
C17	H35	1.081378
C18	C20	1.384157
C18	H36	1.081436
C19	H37	1.083562

Solvation input


CPCM Dielectric	-0.02817561Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1264.88483391	Eh
Nuclear Repulsion	1630.61691368	Eh
Electronic Energy	-2895.50174759	Eh
One Electron Energy	-4966.56112205	Eh
Two Electron Energy	2071.05937446	Eh
Potential Energy	-2525.54231045	Eh
Kinetic Energy	1260.65747653	Eh
Virial Ratio	2.00335330
Dispersion correction	-0.019101283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.30241	-22.23664	0.06576
y	3.24292	-4.34048	-1.09757
z	-10.14298	7.77383	-2.36915
μ [Debye]			6.63883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88483391	Eh
Final Single Point Energy	-1264.9039352
CPCM Dielectric	-0.02817561	Eh
Nuclear Repulsion	1630.61691368	Eh
Dispersion correction	-0.019101283	Eh

Report data

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