naftifine_CONF215_water

Title:	naftifine_CONF215_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435958
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_CONF215_water
N	0.354650	0.499499	-0.261792
C	-0.060304	1.800557	-0.775169
C	-1.340557	1.728399	-1.571344
C	-2.597717	2.183324	-1.074307
C	-3.752579	2.062430	-1.899832
C	1.713770	0.571795	0.257894
C	-1.282213	1.192522	-2.835620
C	-0.553207	0.022854	0.762729
C	-2.764168	2.758579	0.211854
C	-3.637106	1.498408	-3.189626
C	-2.422521	1.073598	-3.649210
C	-5.006701	2.510696	-1.420039
C	2.300623	-0.784893	0.470994
C	-3.988325	3.189229	0.644803
C	-5.126100	3.065501	-0.177431
C	2.870232	-1.189040	1.606797
C	3.502273	-2.493095	1.837945
C	4.358495	-2.648224	2.930064
C	3.283749	-3.598499	1.009381
C	4.996383	-3.855975	3.174790
C	3.916931	-4.805335	1.255192
C	4.779278	-4.940393	2.337310
H	0.726518	2.154163	-1.444087
H	-0.127223	2.549952	0.024919
H	1.776850	1.163135	1.185585
H	2.324599	1.094089	-0.485271
H	-0.327505	0.861424	-3.226318
H	-1.562537	-0.084130	0.365393
H	-0.602029	0.688203	1.637915
H	-0.244075	-0.961577	1.114197
H	-1.913004	2.865795	0.869276
H	-4.522757	1.413717	-3.807394
H	-2.329428	0.648961	-4.640282
H	-5.873523	2.408599	-2.061843
H	2.277699	-1.445601	-0.391227
H	-4.085339	3.627000	1.629597
H	-6.088844	3.408027	0.178332
H	2.905901	-0.497531	2.445164
H	4.531938	-1.807348	3.590948
H	2.604121	-3.523070	0.169777
H	5.661252	-3.949919	4.023574
H	3.731029	-5.648239	0.602248
H	5.271802	-5.884941	2.526816

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	1.456883
N1	C2	1.458936
N1	C8	1.449496
C2	H24	1.098277
C2	H23	1.091594
C2	C3	1.509354
C3	C4	1.426343
C3	C7	1.374395
C4	C5	1.424715
C4	C9	1.418744
C5	C12	1.415615
C5	C10	1.412453
C6	H25	1.101940
C6	C13	1.493456
C6	H26	1.094622
C7	C11	1.405836
C7	H27	1.083392
C8	H30	1.090044
C8	H29	1.100465
C8	H28	1.089986
C9	H31	1.080823
C9	C14	1.368015
C10	C11	1.366345
C10	H32	1.083138
C11	H33	1.082223
C12	C15	1.366067
C12	H34	1.083382
C13	C16	1.333356
C13	H35	1.086502
C14	H36	1.082069
C14	C15	1.409223
C15	H37	1.082020
C16	H38	1.087344
C16	C17	1.467469
C17	C19	1.398638
C17	C18	1.396390
C18	H39	1.083477
C18	C20	1.387607
C19	H40	1.082829
C19	C21	1.384845
C20	C22	1.387253
C20	H41	1.082271
C21	C22	1.390274
C21	H42	1.082304
C22	H43	1.081972

Solvation input


CPCM Dielectric	-0.02235478Eh
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	-867.67200695	Eh
Nuclear Repulsion	1554.08376273	Eh
Electronic Energy	-2421.75576969	Eh
One Electron Energy	-4258.37816942	Eh
Two Electron Energy	1836.62239973	Eh
Potential Energy	-1731.29589375	Eh
Kinetic Energy	863.62388680	Eh
Virial Ratio	2.00468736
Dispersion correction	-0.017646797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.92218	-3.84942	0.07276
y	-0.73435	1.12819	0.39383
z	4.06976	-3.80020	0.26956
μ [Debye]			1.22708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.67200695	Eh
Final Single Point Energy	-867.68965375
CPCM Dielectric	-0.02235478	Eh
Nuclear Repulsion	1554.08376273	Eh
Dispersion correction	-0.017646797	Eh

Report data

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