naftifine_CONF144_water

Title:	naftifine_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435982
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_CONF144_water
N	-2.095106	-1.159507	0.245437
C	-1.815725	-0.887533	-1.160881
C	-2.047116	0.549814	-1.538659
C	-1.140453	1.571273	-1.124725
C	-1.383308	2.915008	-1.519532
C	-1.497590	-2.427606	0.666630
C	-3.126904	0.890678	-2.312221
C	-3.526325	-1.190307	0.474406
C	0.014394	1.301078	-0.349515
C	-2.514529	3.215759	-2.314471
C	-3.366967	2.223130	-2.704675
C	-0.481989	3.930865	-1.122444
C	-0.000685	-2.387894	0.636965
C	0.874490	2.302942	0.010633
C	0.623423	3.634979	-0.373907
C	0.745393	-2.166344	1.720359
C	2.204927	-2.020543	1.739732
C	2.933262	-1.648585	0.605030
C	2.900239	-2.227295	2.933171
C	4.310782	-1.510394	0.661148
C	4.279772	-2.090680	2.989332
C	4.991463	-1.732695	1.852457
H	-2.420402	-1.531822	-1.817805
H	-0.776345	-1.140791	-1.373491
H	-1.860286	-3.266302	0.050585
H	-1.830179	-2.622924	1.688406
H	-3.810866	0.114492	-2.634851
H	-3.977656	-0.234558	0.207658
H	-3.733358	-1.362200	1.531358
H	-4.040960	-1.974237	-0.102061
H	0.226447	0.289058	-0.032624
H	-2.688251	4.242832	-2.611986
H	-4.229072	2.451708	-3.317189
H	-0.680472	4.951181	-1.428297
H	0.482424	-2.525846	-0.325719
H	1.752452	2.071033	0.599935
H	1.307952	4.418980	-0.078140
H	0.252380	-2.082300	2.685796
H	2.419799	-1.443018	-0.326210
H	2.351354	-2.500427	3.826698
H	4.855250	-1.216174	-0.226880
H	4.798970	-2.260240	3.923727
H	6.066842	-1.619671	1.894786

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	1.449746
N1	C6	1.463729
N1	C2	1.459368
C2	H24	1.090712
C2	H23	1.101041
C2	C3	1.504069
C3	C7	1.371324
C3	C4	1.427150
C4	C5	1.421434
C4	C9	1.416908
C5	C12	1.414928
C5	C10	1.414935
C6	H26	1.092150
C6	H25	1.102030
C6	C13	1.497725
C7	C11	1.409638
C7	H27	1.083678
C8	H28	1.090096
C8	H29	1.090668
C8	H30	1.100777
C9	H31	1.081467
C9	C14	1.368650
C10	C11	1.365365
C10	H32	1.083316
C11	H33	1.081964
C12	C15	1.367403
C12	H34	1.083506
C13	C16	1.333964
C13	H35	1.085903
C14	H36	1.082532
C14	C15	1.408981
C15	H37	1.081996
C16	H38	1.087287
C16	C17	1.466926
C17	C18	1.398704
C17	C19	1.396604
C18	C20	1.385571
C18	H39	1.083102
C19	C21	1.387418
C19	H40	1.083636
C20	H41	1.082407
C20	C22	1.389950
C21	H42	1.082318
C21	C22	1.388215
C22	H43	1.082130

Solvation input


CPCM Dielectric	-0.02340938Eh
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	-867.67101490	Eh
Nuclear Repulsion	1635.98056346	Eh
Electronic Energy	-2503.65157835	Eh
One Electron Energy	-4422.42876462	Eh
Two Electron Energy	1918.77718627	Eh
Potential Energy	-1731.29120568	Eh
Kinetic Energy	863.62019078	Eh
Virial Ratio	2.00469052
Dispersion correction	-0.019529459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.26009	5.04527	-0.21482
y	-7.03527	6.58691	-0.44837
z	1.81032	-2.03707	-0.22675
μ [Debye]			1.38894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.6710149	Eh
Final Single Point Energy	-867.69054436
CPCM Dielectric	-0.02340938	Eh
Nuclear Repulsion	1635.98056346	Eh
Dispersion correction	-0.019529459	Eh

Report data

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