terbinafine_CONF139_octanol

Title:	terbinafine_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465861
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_CONF139_octanol
N	1.461274	-0.643108	-1.147096
C	1.490664	-0.231632	0.296896
C	1.369335	1.256653	0.459003
C	2.485149	2.101618	0.728460
C	2.256960	3.500278	0.864921
C	-5.022344	-3.147233	-0.065382
C	1.192531	-2.115295	-1.309558
C	0.112971	1.802043	0.349541
C	3.811955	1.627609	0.876530
C	2.686580	-0.246027	-1.879911
C	0.948238	4.015829	0.730523
C	-0.105326	3.184289	0.477792
C	3.345157	4.361731	1.137553
C	-4.931395	-3.542454	1.412701
C	-5.639465	-4.293187	-0.876214
C	-5.880463	-1.885536	-0.214438
C	-0.139151	-2.496194	-0.750113
C	4.842961	2.486146	1.144970
C	4.611882	3.869067	1.275956
C	-3.674917	-2.875121	-0.570034
C	-1.261798	-2.358739	-1.463014
C	-2.556927	-2.652342	-0.966673
H	2.393811	-0.658024	0.728054
H	0.640410	-0.713807	0.775639
H	1.245477	-2.315744	-2.378981
H	2.009744	-2.641168	-0.817823
H	-0.735793	1.151880	0.166207
H	4.029089	0.572125	0.784084
H	2.811668	0.831311	-1.826230
H	2.584379	-0.542999	-2.920160
H	3.543664	-0.746286	-1.436527
H	0.793309	5.082673	0.837827
H	-1.108592	3.578100	0.384377
H	3.154372	5.423523	1.237433
H	-4.323265	-4.437583	1.548756
H	-5.928878	-3.750528	1.803907
H	-4.495498	-2.742553	2.012718
H	-5.719765	-4.036008	-1.933075
H	-5.047261	-5.205254	-0.792874
H	-6.643205	-4.508361	-0.505293
H	-5.465518	-1.050594	0.351559
H	-5.964225	-1.580215	-1.258154
H	-6.887115	-2.078570	0.161001
H	-0.176974	-2.877449	0.263340
H	5.847011	2.098774	1.259752
H	5.437515	4.535608	1.488047
H	-1.207479	-1.989564	-2.484869
H	0.674731	-0.153582	-1.585114

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	1.024766
N1	C7	1.505308
N1	C2	1.501762
N1	C10	1.481913
C2	C3	1.501996
C2	H23	1.087834
C2	H24	1.088402
C3	C4	1.425347
C3	C8	1.374002
C4	C5	1.423707
C4	C9	1.416695
C5	C13	1.414426
C5	C11	1.413014
C6	C14	1.532710
C6	C20	1.464335
C6	C15	1.533459
C6	C16	1.533123
C7	H26	1.089120
C7	H25	1.089334
C7	C17	1.493800
C8	H27	1.084769
C8	C12	1.405242
C9	C18	1.368254
C9	H28	1.081545
C10	H29	1.085903
C10	H31	1.086941
C10	H30	1.086626
C11	H32	1.083362
C11	C12	1.365770
C12	H33	1.081830
C13	H34	1.083410
C13	C19	1.366186
C14	H37	1.090811
C14	H36	1.091471
C14	H35	1.090683
C15	H39	1.090650
C15	H38	1.090662
C15	H40	1.091502
C16	H42	1.090679
C16	H43	1.091588
C16	H41	1.090715
C17	C21	1.336958
C17	H44	1.083454
C18	H45	1.082288
C18	C19	1.408199
C19	H46	1.082095
C20	C22	1.207002
C21	H47	1.087855
C21	C22	1.417715

Solvation input


CPCM Dielectric	-0.09751403Eh
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	-870.50530243	Eh
Nuclear Repulsion	1628.67210340	Eh
Electronic Energy	-2499.17740583	Eh
One Electron Energy	-4388.70496282	Eh
Two Electron Energy	1889.52755699	Eh
Potential Energy	-1736.70731296	Eh
Kinetic Energy	866.20201052	Eh
Virial Ratio	2.00496800

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.47533	19.75955	2.28422
y	-17.63606	16.59646	-1.03959
z	-3.86159	2.03242	-1.82916
μ [Debye]			7.89361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50530243	Eh
Dispersion correction	-0.02063502	Eh
Final Single Point Energy	-870.52593746	Eh
CPCM Dielectric	-0.09751403	Eh
Nuclear Repulsion	1628.6721034	Eh

Report data

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