pyrisoxazole_RS_CONF21_gas

Title:	pyrisoxazole_RS_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212773
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_CONF21_gas
Cl	-4.846048	-1.875571	-1.052847
O	1.843012	-1.660857	-0.366680
N	1.917517	-0.277141	-0.672148
N	2.117639	4.145303	0.927637
C	2.190901	0.363119	0.626470
C	1.250666	-0.460575	1.541523
C	0.919525	-1.705633	0.688429
C	1.747558	1.807961	0.514389
C	3.638551	0.205881	1.095186
C	-0.518450	-1.734634	0.219872
C	2.901387	-0.103111	-1.707973
C	0.529344	2.115794	-0.089779
C	2.493245	2.874006	1.001717
C	-0.861284	-1.727313	-1.125620
C	-1.539091	-1.799843	1.163278
C	0.128177	3.434991	-0.172724
C	-2.190291	-1.766347	-1.520867
C	-2.870087	-1.846226	0.784798
C	0.960211	4.415845	0.350971
C	-3.188782	-1.824703	-0.563715
H	1.755381	-0.727338	2.470623
H	0.353511	0.095206	1.809571
H	1.128313	-2.628699	1.236699
H	4.342397	0.771321	0.483734
H	3.932099	-0.843656	1.061712
H	3.753510	0.541195	2.126159
H	3.881883	-0.534712	-1.478513
H	3.020185	0.966119	-1.880824
H	2.535970	-0.549890	-2.631939
H	-0.088923	1.323690	-0.493182
H	3.450321	2.706041	1.482016
H	-0.089876	-1.689731	-1.881298
H	-1.298934	-1.816565	2.220629
H	-0.811430	3.703632	-0.636026
H	-2.446160	-1.754400	-2.571537
H	-3.651608	-1.898948	1.530055
H	0.677219	5.461803	0.302840

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	1.728690
O2	N3	1.418990
O2	C7	1.402886
N3	C5	1.473459
N3	C11	1.439173
N4	C13	1.327691
N4	C19	1.321127
C5	C6	1.549140
C5	C9	1.529741
C5	C8	1.515481
C6	C7	1.545184
C6	H21	1.090471
C6	H22	1.088866
C7	C10	1.512666
C7	H23	1.093729
C8	C12	1.394211
C8	C13	1.389241
C9	H24	1.090411
C9	H25	1.090330
C9	H26	1.090209
C10	C15	1.391393
C10	C14	1.388502
C11	H27	1.095584
C11	H28	1.089607
C11	H29	1.089428
C12	C16	1.381338
C12	H30	1.082782
C13	H31	1.083925
C14	C17	1.387085
C14	H32	1.080524
C15	C18	1.384539
C15	H33	1.084411
C16	C19	1.388745
C16	H34	1.081517
C17	C20	1.384388
C17	H35	1.081443
C18	C20	1.385827
C18	H36	1.081186
C19	H37	1.084633

Total SCF energy

	Value	Units
Total Energy	-1264.87146943	Eh
Nuclear Repulsion	1653.88972050	Eh
Electronic Energy	-2918.76118993	Eh
One Electron Energy	-5012.72851816	Eh
Two Electron Energy	2093.96732823	Eh
Potential Energy	-2525.55393804	Eh
Kinetic Energy	1260.68246861	Eh
Virial Ratio	2.00332280
Dispersion correction	-0.019529550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.63412	-25.18457	0.44955
y	5.88785	-6.24828	-0.36043
z	4.50370	-4.26161	0.24208
μ [Debye]			1.58859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87146943	Eh
Final Single Point Energy	-1264.89099898
Nuclear Repulsion	1653.8897205	Eh
Dispersion correction	-0.019529550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License