terbinafine_CONF141_octanol

Title:	terbinafine_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466893
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF141_octanol
N	1.452419	-0.658296	-1.102168
C	1.439888	-0.174518	0.319375
C	1.344130	1.321773	0.399148
C	2.467060	2.156255	0.670652
C	2.265645	3.564361	0.725857
C	-5.007085	-3.219847	0.029353
C	1.200601	-2.139570	-1.200159
C	0.106314	1.885992	0.206392
C	3.776396	1.662802	0.893611
C	2.693375	-0.285991	-1.821414
C	0.975796	4.098950	0.508169
C	-0.084852	3.277412	0.251992
C	3.361548	4.415651	0.999714
C	-5.378851	-2.135840	1.048618
C	-5.032429	-4.597557	0.701355
C	-5.992853	-3.192127	-1.143006
C	-0.131382	-2.510522	-0.637396
C	4.815806	2.512298	1.157846
C	4.610662	3.904536	1.212109
C	-3.656254	-2.957769	-0.471249
C	-1.244835	-2.455081	-1.376017
C	-2.539510	-2.741133	-0.874466
H	2.319019	-0.594876	0.803061
H	0.563607	-0.615507	0.791095
H	1.266814	-2.387121	-2.258919
H	2.017951	-2.633436	-0.676232
H	-0.747978	1.244148	0.019352
H	3.973059	0.599663	0.861638
H	3.542021	-0.760058	-1.334767
H	2.810984	0.793508	-1.812296
H	2.618777	-0.629036	-2.849859
H	0.840743	5.173011	0.552468
H	-1.073324	3.687123	0.092282
H	3.191251	5.484860	1.039326
H	-6.381847	-2.321707	1.436977
H	-5.373700	-1.143865	0.595017
H	-4.687629	-2.126829	1.892302
H	-4.337193	-4.645349	1.540446
H	-6.034143	-4.804927	1.082203
H	-4.769892	-5.388659	-0.001982
H	-5.749037	-3.952255	-1.886195
H	-7.004869	-3.385679	-0.782766
H	-5.993030	-2.220922	-1.639511
H	-0.180457	-2.813135	0.402152
H	5.806164	2.110457	1.328619
H	5.442517	4.563544	1.423326
H	-1.183750	-2.164558	-2.422723
H	0.673215	-0.199085	-1.584195

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H48	1.024882
N1	C7	1.505718
N1	C2	1.501660
N1	C10	1.481856
C2	C3	1.501473
C2	H23	1.087899
C2	H24	1.088512
C3	C4	1.425148
C3	C8	1.373931
C4	C5	1.423509
C4	C9	1.416886
C5	C13	1.414460
C5	C11	1.413111
C6	C15	1.533073
C6	C20	1.464251
C6	C16	1.531970
C6	C14	1.533683
C7	H26	1.089249
C7	H25	1.089329
C7	C17	1.492812
C8	C12	1.405231
C8	H27	1.084787
C9	C18	1.368151
C9	H28	1.081648
C10	H30	1.085925
C10	H29	1.087090
C10	H31	1.086712
C11	H32	1.083425
C11	C12	1.365842
C12	H33	1.081872
C13	H34	1.083410
C13	C19	1.366249
C14	H36	1.090777
C14	H35	1.091499
C14	H37	1.090721
C15	H40	1.090620
C15	H39	1.091549
C15	H38	1.090739
C16	H42	1.091518
C16	H41	1.090674
C16	H43	1.090760
C17	C21	1.337315
C17	H44	1.083809
C18	H45	1.082335
C18	C19	1.408316
C19	H46	1.082075
C20	C22	1.206910
C21	H47	1.087993
C21	C22	1.417590

Solvation input


CPCM Dielectric	-0.09745801Eh
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	-870.50544022	Eh
Nuclear Repulsion	1627.52887058	Eh
Electronic Energy	-2498.03431080	Eh
One Electron Energy	-4386.42498710	Eh
Two Electron Energy	1888.39067630	Eh
Potential Energy	-1736.70846262	Eh
Kinetic Energy	866.20302240	Eh
Virial Ratio	2.00496699

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.43683	19.70647	2.26965
y	-17.96850	16.91343	-1.05507
z	-3.21651	1.45466	-1.76185
μ [Debye]			7.77997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50544022	Eh
Dispersion correction	-0.0206096	Eh
Final Single Point Energy	-870.52604982	Eh
CPCM Dielectric	-0.09745801	Eh
Nuclear Repulsion	1627.52887058	Eh

Report data

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