naproanilide_CONF5_octanol

Title:	naproanilide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379313
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_CONF5_octanol
O	0.333390	-2.123706	-0.645286
O	-2.447863	-1.818604	1.521464
N	-1.922336	-0.635632	-0.358234
C	-0.700368	-2.673492	0.146929
C	3.074859	0.246112	-0.524031
C	3.047732	0.670328	0.829958
C	1.200749	-1.224616	-0.112088
C	2.136736	-0.704797	-0.971374
C	2.077857	0.110503	1.687152
C	1.173532	-0.814928	1.240146
C	-1.775272	-1.648892	0.519960
C	-1.325895	-3.801770	-0.653900
C	4.047709	0.800375	-1.391883
C	3.984356	1.633144	1.274554
C	4.941269	1.727703	-0.933395
C	4.910848	2.151248	0.413206
C	-2.785883	0.465169	-0.311148
C	-2.638669	1.413053	-1.327085
C	-3.755725	0.666666	0.671459
C	-3.439014	2.541081	-1.360785
C	-4.549282	1.805831	0.625008
C	-4.401619	2.747933	-0.381103
H	-0.304517	-3.079650	1.083524
H	2.152499	-1.023072	-2.007508
H	0.455879	-1.215112	1.943563
H	-0.583064	-4.569370	-0.870192
H	-1.742860	-3.443023	-1.595585
H	-2.127248	-4.265519	-0.080101
H	4.072916	0.479528	-2.426465
H	3.955867	1.954138	2.309198
H	-1.310195	-0.651894	-1.162651
H	5.680081	2.144092	-1.606320
H	5.624782	2.887387	0.759188
H	-1.885444	1.264819	-2.092675
H	-3.901250	-0.043457	1.468688
H	-3.304727	3.262631	-2.156377
H	-5.295904	1.951203	1.395386
H	-5.026576	3.630933	-0.403170
H	2.048279	0.421496	2.724393

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	1.358298
O1	C4	1.413692
O2	C11	1.218274
N3	C17	1.399890
N3	H31	1.010974
N3	C11	1.348906
C4	C11	1.531135
C4	C12	1.518428
C4	H23	1.094930
C5	C8	1.408694
C5	C13	1.416620
C5	C6	1.419148
C6	C14	1.414901
C6	C9	1.410263
C7	C10	1.413196
C7	C8	1.372828
C8	H24	1.084030
C9	H39	1.083264
C9	C10	1.368956
C10	H25	1.081651
C12	H26	1.089858
C12	H28	1.089254
C12	H27	1.090564
C13	C15	1.366967
C13	H29	1.083484
C14	C16	1.367018
C14	H30	1.083668
C15	C16	1.411967
C15	H32	1.082613
C16	H33	1.082269
C17	C19	1.395246
C17	C18	1.397242
C18	H34	1.084181
C18	C20	1.383523
C19	C21	1.389096
C19	H35	1.077509
C20	H36	1.082420
C20	C22	1.388947
C21	C22	1.386225
C21	H37	1.082617
C22	H38	1.082011

Solvation input


CPCM Dielectric	-0.02709896Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.57817942	Eh
Nuclear Repulsion	1659.87570191	Eh
Electronic Energy	-2599.45388132	Eh
One Electron Energy	-4571.26552589	Eh
Two Electron Energy	1971.81164457	Eh
Potential Energy	-1874.99071684	Eh
Kinetic Energy	935.41253742	Eh
Virial Ratio	2.00445327
Dispersion correction	-0.016797466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46776	2.05958	0.59182
y	-0.39997	0.67691	0.27694
z	-2.51368	1.41598	-1.09770
μ [Debye]			3.24703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57817942	Eh
Final Single Point Energy	-939.59497688
CPCM Dielectric	-0.02709896	Eh
Nuclear Repulsion	1659.87570191	Eh
Dispersion correction	-0.016797466	Eh

Report data

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