pyrisoxazole_RS_CONF4_gas

Title:	pyrisoxazole_RS_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212759
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_CONF4_gas
Cl	-4.843682	-0.924156	-0.041297
O	1.746857	-1.192056	-1.126921
N	2.855610	-0.403267	-0.780952
N	-0.185833	2.848252	1.026999
C	2.466401	0.204875	0.491570
C	1.779667	-0.966767	1.212940
C	1.122479	-1.713720	0.045840
C	1.491511	1.339008	0.200776
C	3.656906	0.766038	1.261780
C	-0.371239	-1.514479	-0.030805
C	4.043554	-1.233531	-0.766479
C	1.427150	1.952820	-1.042860
C	0.662695	1.847793	1.196440
C	-1.179557	-2.164060	0.897232
C	-0.972859	-0.692701	-0.974354
C	0.537643	2.996756	-1.236141
C	-2.552277	-1.988174	0.905506
C	-2.347515	-0.508603	-0.979842
C	-0.251791	3.404346	-0.172807
C	-3.130214	-1.153855	-0.038456
H	2.528164	-1.589137	1.708179
H	1.061463	-0.664066	1.971882
H	1.326268	-2.789613	0.120648
H	3.306296	1.267468	2.162922
H	4.194703	1.504478	0.666547
H	4.355198	-0.012347	1.570172
H	4.918664	-0.598354	-0.638611
H	4.130523	-1.715686	-1.737901
H	4.065017	-2.013014	0.007063
H	2.057934	1.602413	-1.848310
H	0.683248	1.425404	2.196984
H	-0.733633	-2.822136	1.634803
H	-0.372868	-0.185310	-1.715069
H	0.457034	3.487477	-2.196750
H	-3.167562	-2.496055	1.635386
H	-2.805075	0.138544	-1.715253
H	-0.963492	4.214117	-0.290435

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	1.728798
O2	C7	1.427358
O2	N3	1.404000
N3	C5	1.463090
N3	C11	1.449399
N4	C19	1.324056
N4	C13	1.322735
C5	C6	1.537766
C5	C9	1.524936
C5	C8	1.523558
C6	C7	1.533609
C6	H21	1.092178
C6	H22	1.087859
C7	C10	1.508895
C7	H23	1.097575
C8	C13	1.391814
C8	C12	1.388358
C9	H25	1.090331
C9	H26	1.090230
C9	H24	1.089227
C10	C14	1.391613
C10	C15	1.388362
C11	H29	1.098372
C11	H27	1.088861
C11	H28	1.087979
C12	C16	1.385057
C12	H30	1.081399
C13	H31	1.086243
C14	C17	1.383967
C14	H32	1.084400
C15	C18	1.386940
C15	H33	1.079858
C16	C19	1.385646
C16	H34	1.081700
C17	C20	1.386060
C17	H35	1.081316
C18	C20	1.383899
C18	H36	1.081198
C19	H37	1.084474

Total SCF energy

	Value	Units
Total Energy	-1264.86994390	Eh
Nuclear Repulsion	1698.84290177	Eh
Electronic Energy	-2963.71284566	Eh
One Electron Energy	-5102.93558879	Eh
Two Electron Energy	2139.22274312	Eh
Potential Energy	-2525.55698677	Eh
Kinetic Energy	1260.68704287	Eh
Virial Ratio	2.00331795
Dispersion correction	-0.020936581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.26229	-28.62988	1.63240
y	0.67192	-1.19194	-0.52003
z	3.39616	-3.18068	0.21548
μ [Debye]			4.38900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.8699439	Eh
Final Single Point Energy	-1264.89088048
Nuclear Repulsion	1698.84290177	Eh
Dispersion correction	-0.020936581	Eh

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