pyrisoxazole_RS_CONF23_gas

Title:	pyrisoxazole_RS_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212771
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_CONF23_gas
Cl	-4.904029	-1.967813	-1.021762
O	1.782828	-1.614503	-0.347424
N	1.896019	-0.236672	-0.668973
N	2.280481	4.189635	0.914632
C	2.165314	0.408406	0.627167
C	1.151985	-0.350462	1.515905
C	0.856321	-1.635294	0.706974
C	1.805608	1.873759	0.487608
C	3.587739	0.179085	1.141966
C	-0.578837	-1.711693	0.238476
C	2.904494	-0.103569	-1.687641
C	0.636247	2.244413	-0.175026
C	2.583455	2.900541	1.008282
C	-0.928961	-1.649142	-1.103533
C	-1.589929	-1.865223	1.182227
C	0.312092	3.583075	-0.281142
C	-2.257908	-1.723803	-1.494562
C	-2.920177	-1.945999	0.807492
C	1.168878	4.519851	0.281674
C	-3.247281	-1.871180	-0.537301
H	1.578138	-0.567347	2.495754
H	0.245751	0.231219	1.677844
H	1.082047	-2.531493	1.292026
H	3.688615	0.516117	2.173715
H	4.337657	0.703689	0.549111
H	3.829677	-0.883864	1.123845
H	3.868750	-0.556408	-1.431993
H	3.053835	0.959373	-1.874603
H	2.546106	-0.555914	-2.611641
H	-0.003695	1.484675	-0.605668
H	3.505508	2.683921	1.535185
H	-0.163947	-1.541500	-1.859228
H	-1.341533	-1.926065	2.236204
H	-0.587540	3.899986	-0.790939
H	-2.520650	-1.670659	-2.542313
H	-3.694643	-2.069142	1.552130
H	0.946186	5.579371	0.217174

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	1.728830
O2	N3	1.419375
O2	C7	1.403782
N3	C5	1.472625
N3	C11	1.439591
N4	C13	1.327527
N4	C19	1.321113
C5	C6	1.546794
C5	C9	1.530000
C5	C8	1.515297
C6	C7	1.546797
C6	H21	1.090298
C6	H22	1.088961
C7	C10	1.511624
C7	H23	1.093806
C8	C12	1.394229
C8	C13	1.389399
C9	H25	1.090442
C9	H26	1.090286
C9	H24	1.090079
C10	C15	1.391598
C10	C14	1.388340
C11	H27	1.095540
C11	H28	1.089543
C11	H29	1.089419
C12	C16	1.381432
C12	H30	1.082673
C13	H31	1.083851
C14	C17	1.387292
C14	H32	1.080698
C15	C18	1.384381
C15	H33	1.084560
C16	C19	1.388666
C16	H34	1.081510
C17	C20	1.384532
C17	H35	1.081499
C18	C20	1.386024
C18	H36	1.081410
C19	H37	1.084590

Total SCF energy

	Value	Units
Total Energy	-1264.87160357	Eh
Nuclear Repulsion	1647.22836174	Eh
Electronic Energy	-2912.09996531	Eh
One Electron Energy	-4999.39529866	Eh
Two Electron Energy	2087.29533334	Eh
Potential Energy	-2525.55127116	Eh
Kinetic Energy	1260.67966759	Eh
Virial Ratio	2.00332514
Dispersion correction	-0.019342546	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.66420	-25.22458	0.43962
y	6.27310	-6.56906	-0.29596
z	4.43840	-4.21017	0.22823
μ [Debye]			1.46666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.87160357	Eh
Final Single Point Energy	-1264.89094612
Nuclear Repulsion	1647.22836174	Eh
Dispersion correction	-0.019342546	Eh

Report data

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