naftifine_CONF80_water

Title:	naftifine_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435932
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_CONF80_water
N	-2.122075	-1.009743	0.385115
C	-1.497757	-0.838603	-0.921640
C	-1.797161	0.490885	-1.557492
C	-1.201286	1.693502	-1.072929
C	-1.514738	2.926642	-1.707084
C	-1.529588	-2.143729	1.087447
C	-2.643214	0.555382	-2.635078
C	-3.553108	-1.189709	0.247660
C	-0.288257	1.713565	0.010229
C	-2.398730	2.940161	-2.811774
C	-2.946996	1.776625	-3.269574
C	-0.929151	4.123369	-1.230705
C	-0.126625	-1.853285	1.510082
C	0.268863	2.886156	0.444017
C	-0.057946	4.107664	-0.177284
C	0.930878	-2.562985	1.114271
C	2.332552	-2.304175	1.457876
C	2.768858	-1.090178	1.998693
C	3.284056	-3.296031	1.209948
C	4.107118	-0.886229	2.292223
C	4.624429	-3.093111	1.505486
C	5.042019	-1.886401	2.048489
H	-1.806750	-1.638603	-1.613160
H	-0.417199	-0.944872	-0.806810
H	-1.563446	-3.068221	0.489030
H	-2.135722	-2.328371	1.979328
H	-3.091642	-0.357713	-3.008570
H	-4.005087	-0.320239	-0.229638
H	-4.013025	-1.295256	1.230846
H	-3.824132	-2.074306	-0.348152
H	-0.019798	0.790558	0.505698
H	-2.626108	3.885068	-3.290338
H	-3.617391	1.784188	-4.119076
H	-1.180436	5.056440	-1.720622
H	-0.000245	-1.001963	2.173057
H	0.965992	2.875845	1.271858
H	0.384433	5.028793	0.178841
H	0.762847	-3.421681	0.468969
H	2.062392	-0.289009	2.178471
H	2.966873	-4.238929	0.780210
H	4.425100	0.062360	2.705355
H	5.342957	-3.877730	1.307057
H	6.087474	-1.721510	2.273970

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	C6	1.459533
N1	C2	1.458311
N1	C8	1.448840
C2	H24	1.091826
C2	H23	1.101670
C2	C3	1.503825
C3	C4	1.426939
C3	C7	1.371553
C4	C5	1.421633
C4	C9	1.416777
C5	C12	1.414922
C5	C10	1.414908
C6	H25	1.101787
C6	H26	1.094049
C6	C13	1.493748
C7	C11	1.409363
C7	H27	1.083663
C8	H28	1.089989
C8	H30	1.100435
C8	H29	1.090559
C9	H31	1.081435
C9	C14	1.368767
C10	H32	1.083316
C10	C11	1.365281
C11	H33	1.082192
C12	H34	1.083413
C12	C15	1.367092
C13	C16	1.333662
C13	H35	1.086396
C14	H36	1.082320
C14	C15	1.408865
C15	H37	1.082129
C16	C17	1.466198
C16	H38	1.087202
C17	C18	1.398798
C17	C19	1.396641
C18	C20	1.385170
C18	H39	1.083183
C19	H40	1.083668
C19	C21	1.387487
C20	H41	1.082410
C20	C22	1.390608
C21	C22	1.387582
C21	H42	1.082259
C22	H43	1.082131

Solvation input


CPCM Dielectric	-0.02226369Eh
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	-867.67349038	Eh
Nuclear Repulsion	1623.84167302	Eh
Electronic Energy	-2491.51516341	Eh
One Electron Energy	-4398.00872826	Eh
Two Electron Energy	1906.49356485	Eh
Potential Energy	-1731.29956796	Eh
Kinetic Energy	863.62607758	Eh
Virial Ratio	2.00468653
Dispersion correction	-0.019127035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.94924	4.78905	-0.16020
y	-6.90628	6.44496	-0.46132
z	2.09997	-2.27581	-0.17584
μ [Debye]			1.31929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67349038	Eh
Final Single Point Energy	-867.69261742
CPCM Dielectric	-0.02226369	Eh
Nuclear Repulsion	1623.84167302	Eh
Dispersion correction	-0.019127035	Eh

Report data

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