naproanilide_CONF27_water

Title:	naproanilide_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379305
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_CONF27_water
O	0.503987	-2.595106	-0.346378
O	-1.299492	-0.950839	-1.534111
N	-2.258960	-0.503525	0.487846
C	-0.709547	-2.344997	0.328789
C	2.550157	0.380461	0.426609
C	3.711203	0.056596	-0.318302
C	1.501183	-1.678969	-0.273128
C	1.449792	-0.510730	0.441942
C	3.734361	-1.169167	-1.027098
C	2.664031	-2.012979	-1.009917
C	-1.444016	-1.180795	-0.345491
C	-1.548247	-3.606517	0.234934
C	2.515805	1.604017	1.135314
C	4.797408	0.959757	-0.336899
C	3.581305	2.463121	1.097400
C	4.734732	2.140678	0.353824
C	-3.097084	0.589701	0.230575
C	-3.099238	1.314382	-0.961019
C	-3.950582	0.976298	1.266081
C	-3.945411	2.407737	-1.094566
C	-4.786766	2.068951	1.118248
C	-4.790921	2.794399	-0.066337
H	-0.519950	-2.116862	1.384602
H	0.586738	-0.226541	1.030127
H	2.689298	-2.945682	-1.559444
H	-2.490088	-3.471042	0.764823
H	-1.024522	-4.442541	0.696967
H	-1.770759	-3.859748	-0.801734
H	1.630494	1.854848	1.707113
H	5.680710	0.704633	-0.910088
H	-2.276502	-0.827046	1.446371
H	3.540361	3.398022	1.641426
H	5.567945	2.830607	0.330389
H	-2.449376	1.051249	-1.779139
H	-3.953430	0.417560	2.194823
H	-3.932283	2.965001	-2.022230
H	-5.437544	2.352494	1.934970
H	-5.441213	3.650867	-0.183202
H	4.618842	-1.433659	-1.593667

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	1.411053
O1	C7	1.356124
O2	C11	1.219256
N3	C17	1.401351
N3	H31	1.011802
N3	C11	1.348065
C4	H23	1.096692
C4	C11	1.532796
C4	C12	1.517781
C5	C6	1.416972
C5	C13	1.414402
C5	C8	1.416072
C6	C14	1.412759
C6	C9	1.416130
C7	C8	1.370674
C7	C10	1.416558
C8	H24	1.082399
C9	H39	1.083173
C9	C10	1.363055
C10	H25	1.082845
C12	H28	1.090100
C12	H27	1.089357
C12	H26	1.089128
C13	H29	1.083349
C13	C15	1.369229
C14	C16	1.369526
C14	H30	1.083446
C15	H32	1.082442
C15	C16	1.409705
C16	H33	1.082033
C17	C19	1.396492
C17	C18	1.394655
C18	H34	1.077441
C18	C20	1.388981
C19	C21	1.383817
C19	H35	1.083863
C20	H36	1.082255
C20	C22	1.386236
C21	C22	1.389077
C21	H37	1.082101
C22	H38	1.081700

Solvation input


CPCM Dielectric	-0.04600781Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-939.56988835	Eh
Nuclear Repulsion	1651.82037198	Eh
Electronic Energy	-2591.39026033	Eh
One Electron Energy	-4555.97167910	Eh
Two Electron Energy	1964.58141878	Eh
Potential Energy	-1874.97576221	Eh
Kinetic Energy	935.40587386	Eh
Virial Ratio	2.00445156
Dispersion correction	-0.016371816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53683	3.60088	-0.93594
y	-0.10301	0.05601	-0.04700
z	4.23976	-1.76823	2.47154
μ [Debye]			6.71857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-939.56988835	Eh
Final Single Point Energy	-939.58626017
CPCM Dielectric	-0.04600781	Eh
Nuclear Repulsion	1651.82037198	Eh
Dispersion correction	-0.016371816	Eh

Report data

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