naproanilide_CONF2_octanol

Title:	naproanilide_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379324
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_CONF2_octanol
O	0.189385	-2.218241	-0.650367
O	-1.916146	-1.185261	1.996635
N	-1.953692	-0.596482	-0.208708
C	-0.596255	-2.482500	0.495139
C	2.638535	0.291547	0.505922
C	3.447727	0.366548	-0.655157
C	1.227936	-1.350968	-0.559570
C	1.524650	-0.583181	0.535959
C	3.108941	-0.444959	-1.764583
C	2.031796	-1.278415	-1.723153
C	-1.548527	-1.335472	0.844768
C	-1.396723	-3.742170	0.214355
C	2.965722	1.103574	1.616126
C	4.555878	1.242159	-0.672349
C	4.044424	1.945269	1.571825
C	4.849983	2.016072	0.417891
C	-2.833615	0.492099	-0.245325
C	-3.029018	1.093005	-1.491594
C	-3.510260	0.997835	0.864861
C	-3.883126	2.172460	-1.629162
C	-4.361967	2.084080	0.710703
C	-4.557748	2.678514	-0.525760
H	0.041511	-2.648065	1.370024
H	0.937090	-0.614006	1.444843
H	1.780018	-1.897498	-2.575357
H	-2.015516	-3.990639	1.075552
H	-0.726420	-4.581631	0.031411
H	-2.048166	-3.619822	-0.651597
H	2.348293	1.051963	2.505028
H	5.171172	1.292676	-1.562941
H	-1.572177	-0.858085	-1.108115
H	4.282828	2.562909	2.428262
H	5.700277	2.685331	0.397351
H	-2.504874	0.709759	-2.360002
H	-3.387023	0.562151	1.842370
H	-4.019077	2.619202	-2.605643
H	-4.879682	2.465540	1.581611
H	-5.226141	3.522974	-0.629889
H	3.720636	-0.400825	-2.657553

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	1.413947
O1	C7	1.356095
O2	C11	1.218403
N3	H31	1.011396
N3	C17	1.400219
N3	C11	1.349102
C4	H23	1.095254
C4	C11	1.531253
C4	C12	1.518670
C5	C13	1.413857
C5	C6	1.417223
C5	C8	1.416613
C6	C14	1.412441
C6	C9	1.415678
C7	C8	1.370299
C7	C10	1.416114
C8	H24	1.082704
C9	H39	1.083289
C9	C10	1.362574
C10	H25	1.083009
C12	H27	1.089711
C12	H26	1.089175
C12	H28	1.090514
C13	C15	1.368945
C13	H29	1.083526
C14	C16	1.368964
C14	H30	1.083648
C15	C16	1.409078
C15	H32	1.082497
C16	H33	1.082280
C17	C19	1.395038
C17	C18	1.397303
C18	H34	1.084314
C18	C20	1.383347
C19	H35	1.077280
C19	C21	1.388920
C20	H36	1.082394
C20	C22	1.388777
C21	C22	1.385829
C21	H37	1.082599
C22	H38	1.081991

Solvation input


CPCM Dielectric	-0.02694818Eh
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	-939.58034205	Eh
Nuclear Repulsion	1660.12079610	Eh
Electronic Energy	-2599.70113815	Eh
One Electron Energy	-4571.84516645	Eh
Two Electron Energy	1972.14402830	Eh
Potential Energy	-1874.99137628	Eh
Kinetic Energy	935.41103423	Eh
Virial Ratio	2.00445719
Dispersion correction	-0.016665551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.21860	2.50687	0.28827
y	-1.08233	0.88805	-0.19428
z	-1.32321	-0.16116	-1.48437
μ [Debye]			3.87505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.58034205	Eh
Final Single Point Energy	-939.5970076
CPCM Dielectric	-0.02694818	Eh
Nuclear Repulsion	1660.1207961	Eh
Dispersion correction	-0.016665551	Eh

Report data

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