pyrisoxazole_RS_CONF36_water

Title:	pyrisoxazole_RS_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212710
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_CONF36_water
Cl	-5.137428	-1.951195	-0.543968
O	1.453539	-0.964070	-0.866418
N	2.705586	-0.515908	-0.362710
N	2.368505	4.046506	0.285910
C	2.347761	0.291598	0.832874
C	1.201763	-0.553708	1.421804
C	0.805120	-1.496180	0.266545
C	1.877515	1.691409	0.462712
C	3.552441	0.301637	1.763444
C	-0.673217	-1.596274	0.018803
C	3.361711	0.184584	-1.441619
C	0.630951	1.927018	-0.116993
C	2.696974	2.804698	0.628630
C	-1.262781	-1.250022	-1.191638
C	-1.487751	-2.062629	1.048921
C	0.279145	3.212062	-0.492268
C	-2.636437	-1.358217	-1.370065
C	-2.857774	-2.173701	0.886715
C	1.179527	4.239766	-0.269612
C	-3.422852	-1.817352	-0.328931
H	1.544930	-1.126277	2.282318
H	0.371434	0.064055	1.761721
H	1.193040	-2.500865	0.478403
H	4.439080	0.742667	1.306968
H	3.805362	-0.718866	2.046751
H	3.335730	0.857743	2.675449
H	3.643143	-0.526254	-2.217335
H	4.281838	0.623903	-1.058578
H	2.762404	0.979583	-1.896121
H	-0.082082	1.129064	-0.272568
H	3.679137	2.701764	1.072434
H	-0.665152	-0.887684	-2.016511
H	-1.052204	-2.346160	1.999550
H	-0.681563	3.415032	-0.944792
H	-3.080052	-1.083939	-2.317396
H	-3.473934	-2.533683	1.699089
H	0.929519	5.257671	-0.544263

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	1.733184
O2	N3	1.422038
O2	C7	1.409678
N3	C5	1.486447
N3	C11	1.444034
N4	C13	1.329450
N4	C19	1.326508
C5	C6	1.541004
C5	C8	1.522374
C5	C9	1.522273
C6	C7	1.542790
C6	H22	1.089321
C6	H21	1.089074
C7	C10	1.502290
C7	H23	1.097615
C8	C12	1.394809
C8	C13	1.392284
C9	H24	1.090416
C9	H26	1.089941
C9	H25	1.088879
C10	C15	1.393591
C10	C14	1.390196
C11	H29	1.094424
C11	H28	1.089199
C11	H27	1.089142
C12	C16	1.384174
C12	H30	1.081365
C13	H31	1.082683
C14	C17	1.389415
C14	H32	1.081140
C15	C18	1.384056
C15	H33	1.083414
C16	C19	1.384355
C16	H34	1.081173
C17	C20	1.383190
C17	H35	1.081415
C18	C20	1.387117
C18	H36	1.081292
C19	H37	1.083544

Solvation input


CPCM Dielectric	-0.02306120Eh
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	-1264.88384545	Eh
Nuclear Repulsion	1649.25086540	Eh
Electronic Energy	-2914.13471085	Eh
One Electron Energy	-5003.63138677	Eh
Two Electron Energy	2089.49667592	Eh
Potential Energy	-2525.54062540	Eh
Kinetic Energy	1260.65677996	Eh
Virial Ratio	2.00335307
Dispersion correction	-0.019573447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.57622	-26.28331	0.29291
y	6.56878	-7.04574	-0.47696
z	4.75844	-4.06425	0.69419
μ [Debye]			2.26661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.88384545	Eh
Final Single Point Energy	-1264.90341889
CPCM Dielectric	-0.0230612	Eh
Nuclear Repulsion	1649.2508654	Eh
Dispersion correction	-0.019573447	Eh

Report data

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