naproanilide_CONF38_gas

Title:	naproanilide_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379330
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
naproanilide_CONF38_gas
O	0.319861	-2.093942	0.660966
O	-2.460232	-1.823378	-1.513398
N	-1.922497	-0.612797	0.351551
C	-0.696702	-2.648812	-0.144872
C	3.083671	0.250732	0.537639
C	3.068998	0.663101	-0.818802
C	1.200013	-1.206961	0.125441
C	2.136771	-0.689943	0.983936
C	2.097055	0.108952	-1.674877
C	1.179440	-0.801799	-1.227319
C	-1.784171	-1.635990	-0.526586
C	-1.315818	-3.795797	0.636264
C	4.053361	0.805800	1.406101
C	4.017170	1.612366	-1.263621
C	4.956504	1.721620	0.947908
C	4.940585	2.131240	-0.401835
C	-2.793789	0.481581	0.306212
C	-2.599774	1.480711	1.260754
C	-3.825169	0.616562	-0.621772
C	-3.418131	2.594918	1.291956
C	-4.635515	1.741564	-0.578276
C	-4.444152	2.734426	0.369292
H	2.145588	-1.010664	2.018688
H	2.072387	0.416908	-2.712859
H	0.448714	-1.187080	-1.925089
H	-1.743748	-3.451524	1.577902
H	-0.565588	-4.554413	0.855467
H	-2.108049	-4.256860	0.049315
H	4.068462	0.494267	2.443263
H	3.999758	1.924607	-2.300714
H	-1.262819	-0.600556	1.113675
H	5.691847	2.139278	1.622951
H	5.662552	2.857730	-0.749590
H	-1.794177	1.390259	1.980981
H	-3.994558	-0.140281	-1.369620
H	-3.246583	3.358754	2.038794
H	-5.431758	1.837068	-1.304817
H	-5.083575	3.606363	0.388307
H	-0.288264	-3.040722	-1.082803

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.359481
O1	C4	1.410906
O2	C11	1.210773
N3	C17	1.399596
N3	H31	1.008047
N3	C11	1.355427
C4	C11	1.534309
C4	C12	1.519557
C4	H39	1.095504
C5	C8	1.407363
C5	C13	1.415141
C5	C6	1.417814
C6	C14	1.413506
C6	C9	1.408765
C7	C8	1.371801
C7	C10	1.412282
C8	H23	1.083352
C9	H24	1.082983
C9	C10	1.368135
C10	H25	1.081335
C12	H27	1.089217
C12	H28	1.088448
C12	H26	1.090106
C13	C15	1.365406
C13	H29	1.083045
C14	C16	1.365504
C14	H30	1.083217
C15	C16	1.410620
C15	H32	1.082058
C16	H33	1.081646
C17	C19	1.393958
C17	C18	1.395368
C18	H34	1.084387
C18	C20	1.382801
C19	C21	1.387149
C19	H35	1.077395
C20	H36	1.081962
C20	C22	1.386900
C21	C22	1.385742
C21	H37	1.082121
C22	H38	1.081433

Total SCF energy

	Value	Units
Total Energy	-939.55424578	Eh
Nuclear Repulsion	1659.95517897	Eh
Electronic Energy	-2599.50942475	Eh
One Electron Energy	-4570.82617622	Eh
Two Electron Energy	1971.31675147	Eh
Potential Energy	-1875.01654915	Eh
Kinetic Energy	935.46230337	Eh
Virial Ratio	2.00437425
Dispersion correction	-0.016791578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38849	1.88310	0.49461
y	-0.40542	0.61310	0.20768
z	2.40124	-1.73034	0.67090
μ [Debye]			2.18340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55424578	Eh
Final Single Point Energy	-939.57103736
Nuclear Repulsion	1659.95517897	Eh
Dispersion correction	-0.016791578	Eh

Report data

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