terbinafine_CONF30_octanol

Title:	terbinafine_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465891
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_CONF30_octanol
N	2.363165	-1.308880	-0.326201
C	2.067908	-0.892979	1.090339
C	2.337339	0.561036	1.330858
C	1.412640	1.562035	0.906921
C	1.726791	2.926453	1.154767
C	-4.551686	-1.625334	-1.181908
C	1.757760	-2.645181	-0.665983
C	3.486126	0.928218	1.985216
C	0.187559	1.267478	0.259267
C	3.816315	-1.297731	-0.618060
C	2.927325	3.256909	1.824974
C	3.786431	2.279533	2.238578
C	0.827007	3.935357	0.739136
C	-5.134209	-2.602519	-0.154873
C	-5.230975	-1.825962	-2.540707
C	-4.759154	-0.181765	-0.704927
C	0.271813	-2.620791	-0.525395
C	-0.665465	2.265983	-0.126876
C	-0.343676	3.616119	0.109749
C	-3.114068	-1.870133	-1.315067
C	-0.517861	-2.194585	-1.516461
C	-1.924308	-2.054331	-1.402090
H	2.688317	-1.521950	1.728171
H	1.028117	-1.144321	1.292051
H	2.058882	-2.859454	-1.690604
H	2.222405	-3.377356	-0.006682
H	4.177794	0.162915	2.316760
H	-0.101968	0.242261	0.066875
H	4.216970	-0.304727	-0.438513
H	3.966574	-1.562507	-1.661392
H	4.311592	-2.021760	0.024554
H	3.150966	4.300405	2.012098
H	4.699343	2.534606	2.760260
H	1.081186	4.970801	0.932476
H	-6.205431	-2.426687	-0.040042
H	-4.666588	-2.478159	0.822788
H	-4.995512	-3.638378	-0.467502
H	-4.833341	-1.141227	-3.290996
H	-5.096462	-2.844625	-2.906922
H	-6.302731	-1.639782	-2.450778
H	-5.826234	0.026108	-0.605441
H	-4.291293	-0.010309	0.265558
H	-4.342260	0.535642	-1.413513
H	-0.156560	-2.926107	0.422027
H	-1.598630	2.014538	-0.614878
H	-1.026839	4.395549	-0.201846
H	-0.078769	-1.911349	-2.470474
H	1.925494	-0.626891	-0.952626

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	C2	1.505568
N1	C10	1.482211
N1	H48	1.024243
N1	C7	1.505878
C2	H24	1.088589
C2	H23	1.089652
C2	C3	1.498200
C3	C4	1.427161
C3	C8	1.372122
C4	C5	1.421884
C4	C9	1.416701
C5	C11	1.414094
C5	C13	1.414301
C6	C16	1.534420
C6	C20	1.464378
C6	C14	1.532653
C6	C15	1.532325
C7	C17	1.492782
C7	H25	1.089236
C7	H26	1.089336
C8	C12	1.407277
C8	H27	1.083520
C9	H28	1.082548
C9	C18	1.368857
C10	H29	1.085734
C10	H30	1.086842
C10	H31	1.087414
C11	C12	1.365429
C11	H32	1.083473
C12	H33	1.081953
C13	H34	1.083574
C13	C19	1.366945
C14	H37	1.090861
C14	H35	1.091613
C14	H36	1.090851
C15	H40	1.091518
C15	H39	1.090817
C15	H38	1.090829
C16	H43	1.091131
C16	H41	1.091681
C16	H42	1.090932
C17	H44	1.083665
C17	C21	1.336955
C18	C19	1.407980
C18	H45	1.082667
C19	H46	1.082273
C20	C22	1.207075
C21	C22	1.418043
C21	H47	1.087734

Solvation input


CPCM Dielectric	-0.09625560Eh
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	-870.50663316	Eh
Nuclear Repulsion	1684.91332772	Eh
Electronic Energy	-2555.41996088	Eh
One Electron Energy	-4501.06690223	Eh
Two Electron Energy	1945.64694135	Eh
Potential Energy	-1736.69846646	Eh
Kinetic Energy	866.19183330	Eh
Virial Ratio	2.00498134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.06162	16.87944	3.81782
y	-12.59015	10.55780	-2.03235
z	-6.12000	5.66542	-0.45458
μ [Debye]			11.05401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50663316	Eh
Dispersion correction	-0.02219416	Eh
Final Single Point Energy	-870.52882732	Eh
CPCM Dielectric	-0.0962556	Eh
Nuclear Repulsion	1684.91332772	Eh

Report data

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