terbinafine_CONF46_octanol

Title:	terbinafine_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466929
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_CONF46_octanol
N	1.724083	-0.832925	-0.548192
C	3.052397	-0.350923	-0.025462
C	2.919233	0.800788	0.922458
C	2.544632	2.097460	0.461611
C	2.350879	3.129761	1.419304
C	-5.175470	-2.694872	-1.268802
C	0.825336	-1.363445	0.532249
C	3.143448	0.592196	2.259914
C	2.354080	2.411643	-0.906364
C	1.922533	-1.826313	-1.631362
C	2.583683	2.864919	2.788892
C	2.987666	1.627645	3.200196
C	1.933225	4.409519	0.988082
C	-5.735447	-4.109061	-1.083215
C	-5.233652	-2.299909	-2.749476
C	-5.986962	-1.697392	-0.434506
C	-0.585620	-1.422551	0.064912
C	1.954304	3.662226	-1.293539
C	1.727735	4.670346	-0.337885
C	-3.780211	-2.661744	-0.824158
C	-1.272518	-2.561733	-0.051706
C	-2.629270	-2.611739	-0.464517
H	3.651456	-0.099342	-0.900487
H	3.519462	-1.206033	0.461668
H	1.214072	-2.337744	0.827341
H	0.909854	-0.683524	1.379910
H	3.438389	-0.391888	2.603706
H	2.549511	1.675054	-1.676169
H	2.467462	-2.677569	-1.231046
H	2.490995	-1.365837	-2.434629
H	0.956577	-2.149073	-2.009073
H	2.438875	3.662477	3.507357
H	3.175455	1.430374	4.247045
H	1.779373	5.184115	1.729546
H	-5.173767	-4.840058	-1.666162
H	-6.775175	-4.143382	-1.413480
H	-5.704862	-4.415192	-0.036776
H	-4.836653	-1.296834	-2.910132
H	-4.664770	-2.993438	-3.369948
H	-6.268820	-2.310483	-3.095380
H	-5.960513	-1.950796	0.626005
H	-5.607874	-0.681290	-0.549991
H	-7.029881	-1.706142	-0.756391
H	-1.063342	-0.473452	-0.157565
H	1.817765	3.880365	-2.344710
H	1.402824	5.651442	-0.657683
H	-0.791965	-3.508497	0.178908
H	1.246730	-0.028208	-0.965343

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	1.506649
N1	C10	1.483057
N1	H48	1.024427
N1	C7	1.502182
C2	C3	1.497572
C2	H24	1.089339
C2	H23	1.089878
C3	C8	1.372068
C3	C4	1.426206
C4	C5	1.421394
C4	C9	1.416466
C5	C11	1.414253
C5	C13	1.413566
C6	C15	1.533550
C6	C20	1.464771
C6	C14	1.532301
C6	C16	1.532819
C7	C17	1.487513
C7	H26	1.089938
C7	H25	1.089703
C8	C12	1.407321
C8	H27	1.083330
C9	C18	1.368825
C9	H28	1.083216
C10	H29	1.087123
C10	H30	1.086474
C10	H31	1.086237
C11	C12	1.364998
C11	H32	1.083171
C12	H33	1.081699
C13	H34	1.083254
C13	C19	1.366911
C14	H36	1.091461
C14	H35	1.090719
C14	H37	1.090727
C15	H38	1.090678
C15	H40	1.091483
C15	H39	1.090685
C16	H41	1.090686
C16	H42	1.090646
C16	H43	1.091497
C17	H44	1.085589
C17	C21	1.335352
C18	C19	1.407449
C18	H45	1.082214
C19	H46	1.081844
C20	C22	1.206858
C21	H47	1.086497
C21	C22	1.419045

Solvation input


CPCM Dielectric	-0.09691247Eh
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	-870.50808562	Eh
Nuclear Repulsion	1627.07907868	Eh
Electronic Energy	-2497.58716430	Eh
One Electron Energy	-4385.49088591	Eh
Two Electron Energy	1887.90372161	Eh
Potential Energy	-1736.71418624	Eh
Kinetic Energy	866.20610061	Eh
Virial Ratio	2.00496647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-19.68598	22.46120	2.77522
y	-16.88480	15.57209	-1.31270
z	-9.99702	9.12093	-0.87609
μ [Debye]			8.11489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50808562	Eh
Dispersion correction	-0.02043964	Eh
Final Single Point Energy	-870.52852526	Eh
CPCM Dielectric	-0.09691247	Eh
Nuclear Repulsion	1627.07907868	Eh

Report data

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