naproanilide_CONF38_octanol

Title:	naproanilide_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379317
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_octanol
O	0.341551	-2.199480	0.640765
O	-2.453258	-1.863480	-1.500014
N	-1.904130	-0.692224	0.380922
C	-0.707142	-2.741620	-0.137599
C	2.996097	0.267452	0.530428
C	2.952447	0.697797	-0.821493
C	1.177155	-1.268073	0.110508
C	2.092356	-0.718590	0.973163
C	2.005252	0.105292	-1.682296
C	1.136251	-0.856088	-1.240696
C	-1.775779	-1.706581	-0.500155
C	-1.329552	-3.864720	0.670944
C	3.947488	0.853163	1.401262
C	3.851803	1.698135	-1.260560
C	4.805256	1.816255	0.948076
C	4.757825	2.246539	-0.395976
C	-2.712487	0.448636	0.313647
C	-2.504523	1.415304	1.300894
C	-3.681658	0.671934	-0.664823
C	-3.241494	2.586169	1.306517
C	-4.410575	1.854204	-0.647058
C	-4.200093	2.816728	0.328128
H	2.116925	-1.039836	2.008327
H	1.964565	0.420972	-2.717745
H	0.435848	-1.282527	-1.946329
H	-1.732652	-3.503660	1.617619
H	-0.590166	-4.638017	0.877603
H	-2.141518	-4.323292	0.107496
H	3.984014	0.527875	2.434262
H	3.810892	2.024079	-2.293432
H	-1.289875	-0.720593	1.183365
H	5.528199	2.256400	1.623213
H	5.443381	3.010868	-0.738218
H	-1.751915	1.249348	2.063449
H	-3.873717	-0.055495	-1.436436
H	-3.060350	3.323507	2.078097
H	-5.156874	2.017011	-1.414302
H	-4.774742	3.733471	0.327993
H	-0.325988	-3.149855	-1.079415

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	1.359016
O1	C4	1.414045
O2	C11	1.217913
N3	C17	1.399832
N3	H31	1.010954
N3	C11	1.349700
C4	C11	1.531254
C4	C12	1.517396
C4	H39	1.094966
C5	C8	1.408915
C5	C13	1.416529
C5	C6	1.419434
C6	C14	1.415025
C6	C9	1.410398
C7	C8	1.372479
C7	C10	1.413208
C8	H23	1.084144
C9	H24	1.083265
C9	C10	1.369096
C10	H25	1.081819
C12	H27	1.089673
C12	H28	1.089519
C12	H26	1.090435
C13	C15	1.367000
C13	H29	1.083621
C14	C16	1.367161
C14	H30	1.083853
C15	C16	1.412045
C15	H32	1.082675
C16	H33	1.082273
C17	C19	1.395191
C17	C18	1.397266
C18	H34	1.084182
C18	C20	1.383504
C19	C21	1.389028
C19	H35	1.077695
C20	C22	1.388998
C20	H36	1.082505
C21	C22	1.386269
C21	H37	1.082650
C22	H38	1.081961

Solvation input


CPCM Dielectric	-0.02713538Eh
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	-939.57784366	Eh
Nuclear Repulsion	1666.98784915	Eh
Electronic Energy	-2606.56569281	Eh
One Electron Energy	-4585.50739836	Eh
Two Electron Energy	1978.94170555	Eh
Potential Energy	-1874.98825086	Eh
Kinetic Energy	935.41040720	Eh
Virial Ratio	2.00445520
Dispersion correction	-0.016985469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.37259	1.97733	0.60474
y	-0.26378	0.54836	0.28458
z	2.47954	-1.39230	1.08723
μ [Debye]			3.24393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.57784366	Eh
Final Single Point Energy	-939.59482913
CPCM Dielectric	-0.02713538	Eh
Nuclear Repulsion	1666.98784915	Eh
Dispersion correction	-0.016985469	Eh

Report data

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