pyrisoxazole_RS_CONF37_water

Title:	pyrisoxazole_RS_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434219
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_CONF37_water
Cl	-5.195781	-2.023195	0.013051
O	1.337449	-0.961656	-0.957108
N	2.634953	-0.525219	-0.566758
N	0.312424	3.214478	-0.688738
C	2.396525	0.328997	0.624319
C	1.253607	-0.442027	1.317356
C	0.784344	-1.446357	0.245046
C	1.974633	1.746134	0.258088
C	3.663361	0.301970	1.468106
C	-0.707039	-1.576063	0.131629
C	3.232098	0.114419	-1.714470
C	2.817125	2.840485	0.425064
C	0.726542	2.012408	-0.309008
C	-1.422872	-1.208347	-1.001558
C	-1.402561	-2.090377	1.224562
C	2.393936	4.105158	0.045960
C	-2.805317	-1.344277	-1.043039
C	-2.779071	-2.228374	1.199126
C	1.135582	4.242174	-0.509645
C	-3.471952	-1.851500	0.057908
H	1.613516	-0.964675	2.202354
H	0.451862	0.220422	1.640831
H	1.204059	-2.434206	0.474119
H	4.534557	0.682665	0.933381
H	3.883789	-0.721546	1.766691
H	3.542571	0.894498	2.374610
H	4.176762	0.560940	-1.406285
H	2.616297	0.895733	-2.170930
H	3.462775	-0.634260	-2.471430
H	3.802263	2.726849	0.856506
H	0.008208	1.217197	-0.465227
H	-0.917855	-0.811574	-1.871537
H	-0.864919	-2.392052	2.115459
H	3.031834	4.967717	0.181660
H	-3.350058	-1.055398	-1.931514
H	-3.302172	-2.627261	2.057403
H	0.773281	5.214797	-0.820469

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	1.732939
O2	N3	1.423505
O2	C7	1.409267
N3	C5	1.484991
N3	C11	1.443247
N4	C19	1.328843
N4	C13	1.326899
C5	C9	1.522360
C5	C6	1.543062
C5	C8	1.523284
C6	H21	1.088998
C6	H22	1.089160
C6	C7	1.542315
C7	H23	1.097488
C7	C10	1.501303
C8	C12	1.391143
C8	C13	1.396507
C9	H25	1.088727
C9	H26	1.089692
C9	H24	1.090799
C10	C14	1.389872
C10	C15	1.393834
C11	H27	1.089380
C11	H29	1.089367
C11	H28	1.094540
C12	H30	1.081458
C12	C16	1.386437
C13	H31	1.082944
C14	H32	1.081358
C14	C17	1.389731
C15	H33	1.083404
C15	C18	1.383644
C16	H34	1.081359
C16	C19	1.382362
C17	C20	1.383388
C17	H35	1.081472
C18	H36	1.081381
C18	C20	1.387262
C19	H37	1.083452

Solvation input


CPCM Dielectric	-0.02487449Eh
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	-1264.88385983	Eh
Nuclear Repulsion	1644.38471374	Eh
Electronic Energy	-2909.26857357	Eh
One Electron Energy	-4994.45023518	Eh
Two Electron Energy	2085.18166160	Eh
Potential Energy	-2525.53288319	Eh
Kinetic Energy	1260.64902335	Eh
Virial Ratio	2.00335925
Dispersion correction	-0.019347118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.30905	-27.98140	2.32765
y	8.18058	-7.81864	0.36194
z	3.20683	-1.90437	1.30245
μ [Debye]			6.84181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88385983	Eh
Final Single Point Energy	-1264.90320695
CPCM Dielectric	-0.02487449	Eh
Nuclear Repulsion	1644.38471374	Eh
Dispersion correction	-0.019347118	Eh

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