terbinafine_CONF103_octanol

Title:	terbinafine_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465848
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_CONF103_octanol
N	1.272096	-0.188306	-1.152931
C	1.791030	-0.350349	0.250132
C	1.881923	0.953764	0.979221
C	2.900461	1.900550	0.663423
C	2.905003	3.148449	1.343323
C	-5.073527	-3.622081	-0.389047
C	-0.116458	0.385592	-1.237086
C	0.959305	1.243445	1.951958
C	3.913570	1.658656	-0.296597
C	1.404625	-1.455103	-1.912497
C	1.927664	3.407055	2.332908
C	0.982239	2.471228	2.640326
C	3.891772	4.110088	1.025867
C	-4.505307	-4.764545	0.460340
C	-5.728775	-4.187126	-1.653890
C	-6.104805	-2.830884	0.423984
C	-1.161392	-0.535792	-0.715383
C	4.857265	2.608595	-0.580934
C	4.844410	3.851543	0.079741
C	-3.985996	-2.720653	-0.776303
C	-2.057350	-1.106172	-1.526203
C	-3.093882	-1.971264	-1.091313
H	2.759337	-0.842993	0.161026
H	1.121818	-1.041347	0.760098
H	-0.099666	1.325612	-0.685919
H	-0.280303	0.615435	-2.289037
H	0.192609	0.516743	2.193139
H	3.974951	0.705268	-0.807040
H	0.858059	-2.244613	-1.405057
H	2.458093	-1.715063	-1.970197
H	1.007995	-1.313167	-2.914173
H	1.944376	4.360040	2.847874
H	0.243023	2.668812	3.405195
H	3.881974	5.058746	1.548909
H	-5.308268	-5.443039	0.754321
H	-4.032909	-4.389218	1.368938
H	-3.763746	-5.342335	-0.093057
H	-5.014167	-4.750472	-2.255301
H	-6.543781	-4.860608	-1.382536
H	-6.142321	-3.392803	-2.276698
H	-5.662192	-2.411082	1.328207
H	-6.526682	-2.011208	-0.158882
H	-6.924263	-3.486934	0.723452
H	-1.204474	-0.709624	0.354032
H	5.623436	2.399456	-1.316127
H	5.594322	4.594558	-0.158156
H	-2.011126	-0.910885	-2.594448
H	1.870516	0.494996	-1.623966

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	C10	1.482997
N1	H48	1.023173
N1	C2	1.504705
N1	C7	1.504833
C2	C3	1.496844
C2	H23	1.090072
C2	H24	1.088755
C3	C8	1.371625
C3	C4	1.426027
C4	C9	1.416524
C4	C5	1.421104
C5	C13	1.413945
C5	C11	1.414690
C6	C20	1.464672
C6	C15	1.532467
C6	C14	1.532826
C6	C16	1.533149
C7	C17	1.487619
C7	H26	1.089162
C7	H25	1.089819
C8	C12	1.407774
C8	H27	1.083553
C9	C18	1.368865
C9	H28	1.083175
C10	H29	1.086074
C10	H30	1.086602
C10	H31	1.086654
C11	H32	1.083351
C11	C12	1.365323
C12	H33	1.081898
C13	H34	1.083338
C13	C19	1.367304
C14	H37	1.090872
C14	H35	1.091570
C14	H36	1.090679
C15	H40	1.090807
C15	H39	1.091534
C15	H38	1.090742
C16	H41	1.090761
C16	H43	1.091602
C16	H42	1.090679
C17	H44	1.084307
C17	C21	1.336227
C18	H45	1.082250
C18	C19	1.407685
C19	H46	1.082143
C20	C22	1.206931
C21	H47	1.086932
C21	C22	1.418419

Solvation input


CPCM Dielectric	-0.09734299Eh
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	-870.50704880	Eh
Nuclear Repulsion	1627.76265410	Eh
Electronic Energy	-2498.26970290	Eh
One Electron Energy	-4386.82190535	Eh
Two Electron Energy	1888.55220245	Eh
Potential Energy	-1736.71315764	Eh
Kinetic Energy	866.20610884	Eh
Virial Ratio	2.00496526

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68779	22.65808	1.97029
y	-20.87766	20.48378	-0.39388
z	-6.17414	4.35052	-1.82362
μ [Debye]			6.89701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.5070488	Eh
Dispersion correction	-0.0209727	Eh
Final Single Point Energy	-870.5280215	Eh
CPCM Dielectric	-0.09734299	Eh
Nuclear Repulsion	1627.7626541	Eh

Report data

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