naproanilide_CONF32_gas

Title:	naproanilide_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379335
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_CONF32_gas
O	0.165199	-2.197102	0.655482
O	-1.979339	-1.234328	-1.998364
N	-1.951712	-0.575971	0.190721
C	-0.592785	-2.463528	-0.505613
C	2.635346	0.306681	-0.467645
C	3.460926	0.339317	0.682144
C	1.216463	-1.342129	0.575432
C	1.507318	-0.548000	-0.501329
C	3.122923	-0.492042	1.775307
C	2.035192	-1.310190	1.728803
C	-1.572084	-1.338975	-0.862725
C	-1.364183	-3.749651	-0.261465
C	2.962094	1.138562	-1.561265
C	4.584817	1.192458	0.702300
C	4.057626	1.955855	-1.515221
C	4.880438	1.983680	-0.373043
C	-2.848708	0.497687	0.227696
C	-2.969635	1.173627	1.442711
C	-3.615650	0.911703	-0.859997
C	-3.839116	2.240149	1.575065
C	-4.481608	1.985361	-0.711206
C	-4.604175	2.655290	0.495169
H	0.896795	-0.541056	-1.395410
H	3.746791	-0.478743	2.660589
H	1.786202	-1.951397	2.564305
H	-1.954985	-3.998570	-1.141125
H	-2.040468	-3.654734	0.588478
H	-0.677546	-4.572320	-0.065933
H	2.330787	1.121799	-2.441201
H	5.213364	1.211970	1.584507
H	-1.494494	-0.779913	1.065744
H	4.295877	2.586985	-2.361098
H	5.744927	2.633510	-0.349481
H	-2.372647	0.864104	2.293395
H	-3.540434	0.410546	-1.810652
H	-3.915029	2.748048	2.527318
H	-5.070993	2.298567	-1.563037
H	-5.285093	3.489691	0.593481
H	0.064097	-2.597163	-1.372444

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	1.411972
O1	C7	1.357403
O2	C11	1.210985
N3	C17	1.399539
N3	H31	1.008120
N3	C11	1.355006
C4	H39	1.095787
C4	C12	1.519466
C4	C11	1.533354
C5	C13	1.412372
C5	C6	1.415861
C5	C8	1.415649
C6	C14	1.411165
C6	C9	1.414358
C7	C8	1.369179
C7	C10	1.414780
C8	H23	1.082667
C9	H24	1.083103
C9	C10	1.361869
C10	H25	1.082223
C12	H28	1.089260
C12	H27	1.090309
C12	H26	1.088489
C13	C15	1.367581
C13	H29	1.083105
C14	C16	1.367401
C14	H30	1.083393
C15	C16	1.407965
C15	H32	1.081941
C16	H33	1.081746
C17	C19	1.393802
C17	C18	1.395629
C18	H34	1.084372
C18	C20	1.382383
C19	C21	1.387358
C19	H35	1.077293
C20	H36	1.081901
C20	C22	1.387023
C21	C22	1.385340
C21	H37	1.082169
C22	H38	1.081453

Total SCF energy

	Value	Units
Total Energy	-939.55659660	Eh
Nuclear Repulsion	1659.82433451	Eh
Electronic Energy	-2599.38093110	Eh
One Electron Energy	-4570.61113614	Eh
Two Electron Energy	1971.23020504	Eh
Potential Energy	-1875.01709415	Eh
Kinetic Energy	935.46049755	Eh
Virial Ratio	2.00437870
Dispersion correction	-0.016656847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96690	2.31376	0.34686
y	-1.05079	0.97977	-0.07102
z	1.18492	-0.27107	0.91385
μ [Debye]			2.49106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.5565966	Eh
Final Single Point Energy	-939.57325344
Nuclear Repulsion	1659.82433451	Eh
Dispersion correction	-0.016656847	Eh

Report data

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