pyrisoxazole_RR_CONF3_gas

Title:	pyrisoxazole_RR_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434281
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H17ClN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyrisoxazole_RR_CONF3_gas
Cl	-5.974171	-0.436558	0.202791
O	0.592387	0.800408	0.917268
N	1.251068	1.551029	-0.069036
N	4.771772	0.134096	1.445843
C	1.842939	0.527554	-0.929498
C	0.706824	-0.505384	-1.034450
C	0.047701	-0.388068	0.343071
C	3.060552	-0.057140	-0.225423
C	2.272627	1.081250	-2.283741
C	-1.461903	-0.373480	0.309323
C	0.314839	2.461406	-0.700468
C	3.635492	-1.243880	-0.662178
C	3.686392	0.591056	0.837020
C	-2.146743	-1.338484	-0.424074
C	-2.201808	0.558397	1.026661
C	4.768646	-1.730857	-0.033821
C	-3.530552	-1.367224	-0.461818
C	-3.588318	0.544269	0.996094
C	5.297232	-1.003282	1.020484
C	-4.246506	-0.417416	0.249179
H	0.014109	-0.225210	-1.831367
H	1.051337	-1.515758	-1.247967
H	0.373450	-1.211736	0.988473
H	2.987331	1.895525	-2.162426
H	1.426228	1.440639	-2.869100
H	2.763177	0.300961	-2.864364
H	0.865695	3.133791	-1.356212
H	-0.139989	3.071848	0.077050
H	-0.489577	1.988601	-1.278450
H	3.209463	-1.792827	-1.494408
H	3.283548	1.523682	1.209882
H	-1.597333	-2.087221	-0.982705
H	-1.696639	1.309071	1.618159
H	5.232969	-2.653749	-0.353487
H	-4.047973	-2.119861	-1.040464
H	-4.152550	1.278764	1.554127
H	6.182381	-1.351474	1.541667

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	1.728394
O2	C7	1.427887
O2	N3	1.403598
N3	C5	1.462261
N3	C11	1.450523
N4	C19	1.323128
N4	C13	1.325718
C5	C6	1.539069
C5	C9	1.524856
C5	C8	1.523210
C6	H22	1.088639
C6	H21	1.092441
C6	C7	1.531591
C7	H23	1.095940
C7	C10	1.510052
C8	C12	1.389123
C8	C13	1.393061
C9	H26	1.089318
C9	H24	1.090212
C9	H25	1.090044
C10	C14	1.392160
C10	C15	1.389398
C11	H28	1.088137
C11	H29	1.097585
C11	H27	1.088827
C12	H30	1.084182
C12	C16	1.384203
C13	H31	1.082174
C14	H32	1.083756
C14	C17	1.384622
C15	C18	1.386919
C15	H33	1.081007
C16	C19	1.385759
C16	H34	1.081440
C17	H35	1.081211
C17	C20	1.385728
C18	H36	1.081315
C18	C20	1.384172
C19	H37	1.084600

Total SCF energy

	Value	Units
Total Energy	-1264.86931463	Eh
Nuclear Repulsion	1630.63738562	Eh
Electronic Energy	-2895.50670024	Eh
One Electron Energy	-4966.15164795	Eh
Two Electron Energy	2070.64494771	Eh
Potential Energy	-2525.54977981	Eh
Kinetic Energy	1260.68046519	Eh
Virial Ratio	2.00332269
Dispersion correction	-0.019084809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.43267	-22.35625	0.07643
y	3.81414	-4.35970	-0.54557
z	-10.44206	8.96982	-1.47224
μ [Debye]			3.99553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.86931463	Eh
Final Single Point Energy	-1264.88839943
Nuclear Repulsion	1630.63738562	Eh
Dispersion correction	-0.019084809	Eh

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