pyrisoxazole_RS_CONF28_gas

Title:	pyrisoxazole_RS_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212766
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_CONF28_gas
Cl	-5.028099	-2.133286	-0.420179
O	1.685937	-1.578434	-0.476954
N	1.826782	-0.212977	-0.842578
N	0.412518	3.632629	-0.531180
C	2.194561	0.453385	0.417338
C	1.179109	-0.218021	1.366403
C	0.865278	-1.561111	0.665375
C	1.922505	1.935526	0.257108
C	3.622946	0.152458	0.877694
C	-0.602526	-1.718075	0.352304
C	2.782729	-0.150574	-1.918023
C	2.778357	2.923744	0.721029
C	0.745938	2.364616	-0.364485
C	-1.140564	-1.373283	-0.882006
C	-1.455699	-2.200541	1.338010
C	2.436377	4.258256	0.555672
C	-2.500188	-1.498677	-1.121772
C	-2.816763	-2.329621	1.113635
C	1.244294	4.560990	-0.077179
C	-3.332474	-1.974657	-0.121969
H	1.597927	-0.356600	2.363247
H	0.277809	0.383474	1.474695
H	1.183780	-2.407251	1.281165
H	4.374920	0.611924	0.235211
H	3.803603	-0.922232	0.884992
H	3.789027	0.514418	1.892313
H	3.743176	-0.628617	-1.696472
H	2.957091	0.898949	-2.152610
H	2.359614	-0.623014	-2.803387
H	3.709270	2.671611	1.211357
H	0.045835	1.631361	-0.749848
H	-0.500769	-0.995190	-1.666925
H	-1.055518	-2.488367	2.304012
H	3.085784	5.046854	0.911110
H	-2.910499	-1.227352	-2.084854
H	-3.468132	-2.708950	1.888773
H	0.943117	5.592171	-0.225431

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	1.728941
O2	N3	1.420560
O2	C7	1.406662
N3	C5	1.471967
N3	C11	1.440247
N4	C19	1.326583
N4	C13	1.321671
C5	C6	1.543585
C5	C9	1.530610
C5	C8	1.515398
C6	C7	1.547198
C6	H21	1.090097
C6	H22	1.088974
C7	C10	1.509006
C7	H23	1.093889
C8	C13	1.398144
C8	C12	1.387184
C9	H24	1.090577
C9	H26	1.089977
C9	H25	1.089793
C10	C15	1.390070
C10	C14	1.389924
C11	H27	1.095476
C11	H28	1.089464
C11	H29	1.089080
C12	C16	1.387521
C12	H30	1.081939
C13	H31	1.084579
C14	C17	1.386286
C14	H32	1.080921
C15	C18	1.385461
C15	H33	1.084504
C16	C19	1.383188
C16	H34	1.081643
C17	C20	1.385230
C17	H35	1.081434
C18	C20	1.385162
C18	H36	1.081208
C19	H37	1.084445

Total SCF energy

	Value	Units
Total Energy	-1264.87068196	Eh
Nuclear Repulsion	1640.50236402	Eh
Electronic Energy	-2905.37304598	Eh
One Electron Energy	-4986.11503842	Eh
Two Electron Energy	2080.74199244	Eh
Potential Energy	-2525.54649391	Eh
Kinetic Energy	1260.67581195	Eh
Virial Ratio	2.00332748
Dispersion correction	-0.019183422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.27369	-27.57324	1.70045
y	7.76724	-7.61090	0.15633
z	3.45205	-2.60312	0.84893
μ [Debye]			4.84722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87068196	Eh
Final Single Point Energy	-1264.88986538
Nuclear Repulsion	1640.50236402	Eh
Dispersion correction	-0.019183422	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License