terbinafine_CONF165_octanol

Title:	terbinafine_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466903
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_CONF165_octanol
N	0.823828	-0.341408	-0.212997
C	2.210254	-0.168893	0.340258
C	2.385710	1.152008	1.029754
C	3.059085	2.251058	0.421351
C	3.171383	3.465971	1.153073
C	-5.526546	-3.560722	-0.763884
C	0.639482	-1.747467	-0.716844
C	1.870808	1.284732	2.295886
C	3.623120	2.202668	-0.877042
C	0.483757	0.668792	-1.242306
C	2.613450	3.558914	2.447897
C	1.974357	2.490818	3.009779
C	3.837570	4.570539	0.573110
C	-6.266776	-2.284505	-1.181344
C	-6.101688	-4.091003	0.554029
C	-5.664634	-4.624925	-1.858503
C	-0.784924	-2.040254	-1.042469
C	4.261290	3.288450	-1.410951
C	4.372995	4.487114	-0.680838
C	-4.108076	-3.249900	-0.574737
C	-1.572424	-2.696064	-0.184890
C	-2.939133	-2.991880	-0.420752
H	2.898968	-0.330358	-0.485756
H	2.352458	-0.981736	1.050814
H	1.288470	-1.851559	-1.586179
H	1.002544	-2.407076	0.069759
H	1.376349	0.439688	2.762147
H	3.558868	1.299081	-1.467139
H	1.147781	0.543045	-2.092874
H	0.592436	1.664279	-0.824702
H	-0.547170	0.532043	-1.552845
H	2.703428	4.492107	2.990483
H	1.552019	2.562270	4.003125
H	3.915252	5.488024	1.143631
H	-7.328035	-2.499366	-1.318642
H	-5.879463	-1.888459	-2.120986
H	-6.177665	-1.505818	-0.422817
H	-6.013682	-3.353165	1.352286
H	-7.160050	-4.326826	0.430063
H	-5.590197	-4.999524	0.874199
H	-5.264228	-4.273224	-2.810044
H	-5.141684	-5.543435	-1.589495
H	-6.718083	-4.868575	-2.005967
H	-1.172698	-1.710755	-1.998803
H	4.686540	3.225550	-2.404043
H	4.881801	5.337254	-1.115795
H	-1.164070	-3.034025	0.764127
H	0.168763	-0.216760	0.565079

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	1.502674
N1	H48	1.024719
N1	C7	1.504941
N1	C10	1.481766
C2	C3	1.500323
C2	H24	1.088956
C2	H23	1.087519
C3	C4	1.425307
C3	C8	1.373255
C4	C5	1.422688
C4	C9	1.416440
C5	C11	1.412974
C5	C13	1.414296
C6	C16	1.532902
C6	C20	1.464392
C6	C15	1.532606
C6	C14	1.533279
C7	C17	1.490197
C7	H26	1.088872
C7	H25	1.089846
C8	H27	1.084430
C8	C12	1.405350
C9	H28	1.081116
C9	C18	1.367934
C10	H31	1.085332
C10	H30	1.084988
C10	H29	1.086373
C11	H32	1.083210
C11	C12	1.365643
C12	H33	1.081763
C13	H34	1.083193
C13	C19	1.366025
C14	H37	1.090714
C14	H36	1.090775
C14	H35	1.091461
C15	H38	1.090580
C15	H39	1.091380
C15	H40	1.090661
C16	H41	1.090619
C16	H43	1.091268
C16	H42	1.090643
C17	C21	1.336295
C17	H44	1.083288
C18	C19	1.407955
C18	H45	1.082139
C19	H46	1.082039
C20	C22	1.206944
C21	C22	1.418108
C21	H47	1.087016

Solvation input


CPCM Dielectric	-0.09832380Eh
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	-870.50645901	Eh
Nuclear Repulsion	1597.16388784	Eh
Electronic Energy	-2467.67034684	Eh
One Electron Energy	-4325.72302185	Eh
Two Electron Energy	1858.05267500	Eh
Potential Energy	-1736.73114751	Eh
Kinetic Energy	866.22468850	Eh
Virial Ratio	2.00494303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-24.73327	25.91650	1.18323
y	-17.12293	16.59942	-0.52351
z	-7.27825	6.88444	-0.39380
μ [Debye]			3.43770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50645901	Eh
Dispersion correction	-0.02012841	Eh
Final Single Point Energy	-870.52658742	Eh
CPCM Dielectric	-0.0983238	Eh
Nuclear Repulsion	1597.16388784	Eh

Report data

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