naftifine_CONF19_water

Title:	naftifine_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435969
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H21N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
naftifine_CONF19_water
N	-3.126511	-1.565564	-0.038768
C	-3.005017	-0.147768	-0.368856
C	-1.688895	0.241182	-1.002196
C	-0.841497	1.256892	-0.466803
C	0.382167	1.558864	-1.131498
C	-2.269293	-1.941246	1.081179
C	-1.306902	-0.396832	-2.157138
C	-4.509485	-1.846891	0.302027
C	-1.134312	1.972626	0.721521
C	0.734536	0.861142	-2.308245
C	-0.098747	-0.096698	-2.811927
C	1.245103	2.546764	-0.600159
C	-0.818105	-1.911648	0.736384
C	-0.281504	2.925629	1.210114
C	0.923269	3.221212	0.543836
C	0.092996	-1.236250	1.436126
C	1.505796	-1.075458	1.086798
C	2.250234	-0.095757	1.747817
C	2.131656	-1.804324	0.069429
C	3.566040	0.166595	1.393669
C	3.444574	-1.543924	-0.283809
C	4.168036	-0.552692	0.371741
H	-3.223072	0.469819	0.511428
H	-3.796071	0.083265	-1.086742
H	-2.542328	-2.963166	1.363394
H	-2.455335	-1.312699	1.967525
H	-1.947335	-1.160270	-2.579489
H	-4.631419	-2.905889	0.531142
H	-5.159958	-1.613999	-0.541569
H	-4.869975	-1.273930	1.169141
H	-2.047319	1.774262	1.264289
H	1.670164	1.098771	-2.800066
H	0.164963	-0.631744	-3.715032
H	2.171801	2.759140	-1.119884
H	-0.531163	-2.468934	-0.149527
H	-0.534813	3.454846	2.119407
H	1.589770	3.975083	0.941779
H	-0.238965	-0.664900	2.299151
H	1.782413	0.480618	2.537381
H	1.590273	-2.578739	-0.459106
H	4.118956	0.937811	1.914140
H	3.908066	-2.116910	-1.076612
H	5.193032	-0.350132	0.090276

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C8	1.451862
N1	C6	1.459534
N1	C2	1.460775
C2	H23	1.097206
C2	C3	1.511482
C2	H24	1.092933
C3	C4	1.427023
C3	C7	1.373634
C4	C9	1.417790
C4	C5	1.424907
C5	C12	1.415248
C5	C10	1.412697
C6	C13	1.491880
C6	H26	1.102403
C6	H25	1.094767
C7	H27	1.082300
C7	C11	1.406580
C8	H29	1.090416
C8	H28	1.090339
C8	H30	1.100056
C9	H31	1.080522
C9	C14	1.369021
C10	H32	1.083400
C10	C11	1.365838
C11	H33	1.082320
C12	C15	1.366449
C12	H34	1.083507
C13	H35	1.085238
C13	C16	1.332631
C14	H36	1.082151
C14	C15	1.408110
C15	H37	1.082083
C16	H38	1.086946
C16	C17	1.464202
C17	C18	1.396763
C17	C19	1.399281
C18	C20	1.387658
C18	H39	1.083732
C19	H40	1.082665
C19	C21	1.384319
C20	H41	1.082303
C20	C22	1.387123
C21	H42	1.082439
C21	C22	1.391289
C22	H43	1.082067

Solvation input


CPCM Dielectric	-0.02309138Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.66838860	Eh
Nuclear Repulsion	1762.79766960	Eh
Electronic Energy	-2630.46605819	Eh
One Electron Energy	-4676.76355805	Eh
Two Electron Energy	2046.29749985	Eh
Potential Energy	-1731.30887820	Eh
Kinetic Energy	863.64048960	Eh
Virial Ratio	2.00466386
Dispersion correction	-0.025198650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.21941	8.71561	-0.50380
y	-4.58766	4.74385	0.15620
z	3.15565	-2.84075	0.31490
μ [Debye]			1.56145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6683886	Eh
Final Single Point Energy	-867.69358725
CPCM Dielectric	-0.02309138	Eh
Nuclear Repulsion	1762.7976696	Eh
Dispersion correction	-0.025198650	Eh

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