terbinafine_CONF77_octanol

Title:	terbinafine_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465909
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_CONF77_octanol
N	2.024538	-1.162088	-0.517116
C	3.234304	-0.400007	-0.046834
C	2.888058	0.743500	0.856579
C	2.257542	1.921356	0.357854
C	1.896185	2.941439	1.279896
C	-4.931597	-2.349201	-1.172890
C	1.210690	-1.721828	0.615336
C	3.173071	0.638928	2.194528
C	1.971969	2.130346	-1.013626
C	2.422388	-2.209498	-1.488713
C	2.202319	2.785238	2.651790
C	2.840124	1.664109	3.099017
C	1.241602	4.103797	0.811640
C	-4.819578	-3.440676	-2.243012
C	-5.560545	-1.089190	-1.777191
C	-5.787635	-2.850028	-0.003834
C	-0.117054	-2.205472	0.136673
C	1.343088	3.270154	-1.437646
C	0.963184	4.264518	-0.516914
C	-3.590350	-2.025592	-0.682149
C	-1.190178	-1.409482	0.180084
C	-2.478179	-1.772261	-0.288359
H	3.756837	-0.075511	-0.946925
H	3.870857	-1.120674	0.465266
H	1.806869	-2.514771	1.066806
H	1.084030	-0.924125	1.344097
H	3.657262	-0.255816	2.567231
H	2.271073	1.403211	-1.758383
H	3.059701	-2.933300	-0.987238
H	2.962452	-1.744137	-2.308608
H	1.535955	-2.701244	-1.878351
H	1.926781	3.572968	3.342442
H	3.082124	1.550576	4.147307
H	0.966274	4.869939	1.526328
H	-5.812023	-3.699175	-2.616611
H	-4.364675	-4.347080	-1.841606
H	-4.219015	-3.106487	-3.090057
H	-4.968617	-0.709016	-2.610782
H	-6.560282	-1.316741	-2.151579
H	-5.651762	-0.294072	-1.036147
H	-5.361250	-3.746668	0.447804
H	-5.883366	-2.091789	0.774350
H	-6.789992	-3.096487	-0.358958
H	-0.191949	-3.212246	-0.256579
H	1.139927	3.409982	-2.491426
H	0.461158	5.157429	-0.865657
H	-1.091583	-0.405495	0.586396
H	1.416174	-0.508535	-1.018249

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	C7	1.502699
N1	C2	1.505147
N1	C10	1.483022
N1	H48	1.023901
C2	H23	1.090184
C2	H24	1.089407
C2	C3	1.497882
C3	C8	1.371960
C3	C4	1.426051
C4	C9	1.416399
C4	C5	1.421728
C5	C11	1.414288
C5	C13	1.413796
C6	C14	1.532654
C6	C20	1.464409
C6	C16	1.533076
C6	C15	1.532443
C7	H25	1.089960
C7	H26	1.087872
C7	C17	1.491956
C8	C12	1.407107
C8	H27	1.083474
C9	H28	1.082983
C9	C18	1.369104
C10	H30	1.086489
C10	H29	1.086984
C10	H31	1.086000
C11	C12	1.365188
C11	H32	1.083254
C12	H33	1.081834
C13	C19	1.366896
C13	H34	1.083309
C14	H36	1.090702
C14	H35	1.091488
C14	H37	1.090799
C15	H38	1.090773
C15	H40	1.090724
C15	H39	1.091522
C16	H43	1.091593
C16	H41	1.090754
C16	H42	1.090716
C17	H44	1.083444
C17	C21	1.336817
C18	H45	1.082256
C18	C19	1.407421
C19	H46	1.082101
C20	C22	1.206719
C21	C22	1.417743
C21	H47	1.087566

Solvation input


CPCM Dielectric	-0.09596481Eh
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	-870.50677392	Eh
Nuclear Repulsion	1651.91774162	Eh
Electronic Energy	-2522.42451553	Eh
One Electron Energy	-4435.17078613	Eh
Two Electron Energy	1912.74627060	Eh
Potential Energy	-1736.71688996	Eh
Kinetic Energy	866.21011605	Eh
Virial Ratio	2.00496030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80790	20.02563	3.21773
y	-17.73496	15.83569	-1.89927
z	-9.41126	8.55487	-0.85638
μ [Debye]			9.74354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50677392	Eh
Dispersion correction	-0.02086618	Eh
Final Single Point Energy	-870.52764009	Eh
CPCM Dielectric	-0.09596481	Eh
Nuclear Repulsion	1651.91774162	Eh

Report data

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