naftifine_CONF171_octanol

Title:	naftifine_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/436050
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_CONF171_octanol
N	-1.684112	-1.502253	-0.419658
C	-1.010100	-0.227649	-0.546885
C	-1.887490	0.877311	-1.087433
C	-1.455849	2.235006	-0.994560
C	-2.281626	3.266486	-1.520723
C	-0.763541	-2.628194	-0.497137
C	-3.078808	0.601698	-1.707152
C	-2.544113	-1.552931	0.744357
C	-0.221403	2.607084	-0.405766
C	-3.508632	2.931482	-2.138882
C	-3.892726	1.625197	-2.232533
C	-1.860939	4.613412	-1.423065
C	0.312573	-2.657106	0.549830
C	0.160682	3.919361	-0.328798
C	-0.668520	4.937068	-0.837567
C	1.612520	-2.578429	0.259974
C	2.735773	-2.590149	1.202345
C	4.027427	-2.401099	0.704755
C	2.582920	-2.780766	2.579709
C	5.128794	-2.393630	1.548200
C	3.681569	-2.773618	3.422506
C	4.960747	-2.579857	2.912387
H	-0.162802	-0.349843	-1.230075
H	-0.570275	0.087956	0.410687
H	-0.302977	-2.630398	-1.489206
H	-1.361460	-3.542541	-0.428335
H	-3.404280	-0.426598	-1.793731
H	-2.016016	-1.406100	1.697424
H	-3.054689	-2.516187	0.788731
H	-3.313217	-0.781973	0.683123
H	0.441085	1.849334	-0.009745
H	-4.131449	3.723151	-2.538008
H	-4.827859	1.364525	-2.711917
H	-2.502803	5.389402	-1.823362
H	-0.014063	-2.734971	1.583145
H	1.108077	4.177346	0.127064
H	-0.357252	5.971378	-0.767228
H	1.897688	-2.490017	-0.786133
H	4.168927	-2.255608	-0.360060
H	1.599067	-2.940153	3.003391
H	6.119038	-2.243034	1.137205
H	3.540301	-2.922814	4.485571
H	5.816893	-2.576056	3.574671

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	C2	1.447444
N1	C6	1.456433
N1	C8	1.448137
C2	H24	1.099998
C2	C3	1.510941
C2	H23	1.095260
C3	C7	1.370858
C3	C4	1.427682
C4	C5	1.422219
C4	C9	1.417384
C5	C12	1.414470
C5	C10	1.414175
C6	H26	1.094656
C6	C13	1.501665
C6	H25	1.093766
C7	C11	1.409269
C7	H27	1.082045
C8	H28	1.099446
C8	H30	1.090709
C8	H29	1.091109
C9	H31	1.081623
C9	C14	1.368935
C10	C11	1.364800
C10	H32	1.083486
C11	H33	1.082697
C12	C15	1.367269
C12	H34	1.083692
C13	C16	1.334192
C13	H35	1.086505
C14	H36	1.082554
C14	C15	1.407888
C15	H37	1.082420
C16	C17	1.466253
C16	H38	1.087877
C17	C19	1.398868
C17	C18	1.397035
C18	C20	1.387251
C18	H39	1.083984
C19	C21	1.384698
C19	H40	1.082995
C20	H41	1.082672
C20	C22	1.387057
C21	C22	1.390705
C21	H42	1.082739
C22	H43	1.082414

Solvation input


CPCM Dielectric	-0.01870729Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-867.68269348	Eh
Nuclear Repulsion	1582.96126057	Eh
Electronic Energy	-2450.64395405	Eh
One Electron Energy	-4315.97489385	Eh
Two Electron Energy	1865.33093980	Eh
Potential Energy	-1731.29345055	Eh
Kinetic Energy	863.61075708	Eh
Virial Ratio	2.00471501
Dispersion correction	-0.017662665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.21720	1.47671	0.25951
y	-6.88723	6.68707	-0.20016
z	3.32105	-2.94228	0.37877
μ [Debye]			1.27312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-867.68269348	Eh
Final Single Point Energy	-867.70035614
CPCM Dielectric	-0.01870729	Eh
Nuclear Repulsion	1582.96126057	Eh
Dispersion correction	-0.017662665	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License