naproanilide_CONF33_gas

Title:	naproanilide_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379334
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_CONF33_gas
O	0.177716	-2.230837	0.645355
O	-1.978008	-1.238103	-1.984639
N	-1.927131	-0.592370	0.209231
C	-0.599090	-2.493348	-0.503868
C	2.604596	0.303350	-0.505466
C	3.398638	0.399584	0.662575
C	1.209774	-1.353437	0.557201
C	1.503482	-0.585797	-0.537936
C	3.061944	-0.410219	1.772336
C	2.001783	-1.263490	1.726132
C	-1.566331	-1.354505	-0.851955
C	-1.386590	-3.765695	-0.241310
C	2.933106	1.110179	-1.617231
C	4.490078	1.293655	0.685302
C	3.997581	1.967306	-1.568774
C	4.786042	2.062246	-0.406206
C	-2.784059	0.512697	0.256135
C	-2.847374	1.207970	1.464326
C	-3.566075	0.937515	-0.816531
C	-3.676330	2.305519	1.604318
C	-4.389699	2.042640	-0.660550
C	-4.455560	2.732233	0.539426
H	0.913424	-0.622981	-1.444820
H	3.663701	-0.349605	2.670787
H	1.751886	-1.886828	2.574833
H	-1.999862	-4.005323	-1.108050
H	-2.043248	-3.657207	0.622152
H	-0.710900	-4.600093	-0.058576
H	2.327460	1.043002	-2.512636
H	5.092658	1.363229	1.582941
H	-1.465208	-0.810163	1.078320
H	4.237153	2.579198	-2.428310
H	5.624530	2.745213	-0.380057
H	-2.235882	0.890472	2.301674
H	-3.533049	0.419010	-1.760338
H	-3.708382	2.829715	2.550209
H	-4.991251	2.364841	-1.500381
H	-5.103802	3.591443	0.644317
H	0.043401	-2.641968	-1.378993

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	C4	1.411755
O1	C7	1.357478
O2	C11	1.210785
N3	C17	1.399178
N3	H31	1.008029
N3	C11	1.355412
C4	H39	1.095777
C4	C12	1.519197
C4	C11	1.534172
C5	C13	1.412414
C5	C6	1.415657
C5	C8	1.415658
C6	C14	1.411071
C6	C9	1.414466
C7	C8	1.369255
C7	C10	1.414839
C8	H23	1.082585
C9	H24	1.083051
C9	C10	1.361671
C10	H25	1.082263
C12	H28	1.089114
C12	H27	1.090200
C12	H26	1.088468
C13	C15	1.367524
C13	H29	1.083084
C14	C16	1.367376
C14	H30	1.083374
C15	C16	1.407924
C15	H32	1.081947
C16	H33	1.081753
C17	C19	1.393783
C17	C18	1.395399
C18	H34	1.084380
C18	C20	1.382527
C19	C21	1.387079
C19	H35	1.077362
C20	H36	1.081905
C20	C22	1.386823
C21	C22	1.385575
C21	H37	1.082125
C22	H38	1.081416

Total SCF energy

	Value	Units
Total Energy	-939.55650456	Eh
Nuclear Repulsion	1664.60249066	Eh
Electronic Energy	-2604.15899522	Eh
One Electron Energy	-4580.17020144	Eh
Two Electron Energy	1976.01120622	Eh
Potential Energy	-1875.01956148	Eh
Kinetic Energy	935.46305692	Eh
Virial Ratio	2.00437585
Dispersion correction	-0.016763232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97072	2.31484	0.34412
y	-0.93697	0.87265	-0.06432
z	1.25239	-0.34018	0.91221
μ [Debye]			2.48354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.55650456	Eh
Final Single Point Energy	-939.57326779
Nuclear Repulsion	1664.60249066	Eh
Dispersion correction	-0.016763232	Eh

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