terbinafine_CONF134_octanol

Title:	terbinafine_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465858
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_CONF134_octanol
N	2.786182	-1.733375	0.063335
C	2.318998	-0.956502	1.261478
C	2.443909	0.527899	1.063879
C	1.312201	1.394548	1.025847
C	1.529328	2.780578	0.781361
C	-4.369430	-1.628982	-1.112441
C	2.039150	-1.432049	-1.206734
C	3.705785	1.052289	0.920506
C	-0.021560	0.961010	1.232473
C	2.830926	-3.185887	0.367943
C	2.844194	3.267226	0.608976
C	3.914049	2.421936	0.686531
C	0.424278	3.661979	0.718977
C	-4.676202	-2.030275	0.335325
C	-4.749822	-2.771649	-2.061095
C	-5.150849	-0.362382	-1.477124
C	0.595522	-1.780654	-1.133061
C	-1.068927	1.838512	1.169843
C	-0.849271	3.203729	0.902914
C	-2.933760	-1.363941	-1.230275
C	-0.358003	-0.870641	-1.348663
C	-1.747040	-1.155281	-1.301877
H	2.949789	-1.286144	2.087058
H	1.307194	-1.289530	1.474034
H	2.185021	-0.374692	-1.423057
H	2.547971	-2.006214	-1.983027
H	4.570809	0.400937	0.987575
H	-0.234819	-0.075938	1.449085
H	3.525601	-3.348997	1.187179
H	3.172190	-3.722095	-0.513483
H	1.844007	-3.534275	0.657839
H	2.991172	4.324684	0.425048
H	4.922153	2.797514	0.572340
H	0.608436	4.711749	0.524588
H	-4.135715	-2.933513	0.621197
H	-5.743906	-2.227340	0.448433
H	-4.404434	-1.237590	1.033842
H	-4.540007	-2.514321	-3.100004
H	-4.205098	-3.685924	-1.822001
H	-5.817104	-2.984385	-1.976652
H	-4.898157	0.466149	-0.814152
H	-4.947672	-0.049367	-2.502072
H	-6.222766	-0.548445	-1.388846
H	0.325066	-2.813017	-0.941756
H	-2.077380	1.478247	1.327442
H	-1.688469	3.885059	0.852478
H	-0.081631	0.156406	-1.568410
H	3.752144	-1.451592	-0.122258

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	1.502444
N1	C10	1.484783
N1	H48	1.023195
N1	C7	1.503971
C2	C3	1.502696
C2	H24	1.086202
C2	H23	1.090020
C3	C8	1.373998
C3	C4	1.425935
C4	C5	1.424077
C4	C9	1.417592
C5	C13	1.414883
C5	C11	1.412592
C6	C14	1.533353
C6	C15	1.533079
C6	C20	1.464677
C6	C16	1.532281
C7	H26	1.091419
C7	C17	1.486948
C7	H25	1.089072
C8	C12	1.405009
C8	H27	1.084907
C9	H28	1.080584
C9	C18	1.367812
C10	H29	1.086428
C10	H31	1.086012
C10	H30	1.086689
C11	C12	1.365694
C11	H32	1.083351
C12	H33	1.081837
C13	H34	1.083383
C13	C19	1.365926
C14	H37	1.090932
C14	H36	1.091613
C14	H35	1.090728
C15	H39	1.090774
C15	H38	1.090675
C15	H40	1.091548
C16	H42	1.090769
C16	H43	1.091521
C16	H41	1.090802
C17	C21	1.335596
C17	H44	1.084213
C18	C19	1.408303
C18	H45	1.082407
C19	H46	1.082131
C20	C22	1.207050
C21	H47	1.086046
C21	C22	1.418673

Solvation input


CPCM Dielectric	-0.09927061Eh
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	-870.50420285	Eh
Nuclear Repulsion	1715.83198051	Eh
Electronic Energy	-2586.33618335	Eh
One Electron Energy	-4563.39281272	Eh
Two Electron Energy	1977.05662937	Eh
Potential Energy	-1736.71141815	Eh
Kinetic Energy	866.20721530	Eh
Virial Ratio	2.00496069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.47957	17.92401	4.44445
y	-16.81890	13.85779	-2.96111
z	-4.12871	4.31275	0.18404
μ [Debye]			13.58261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50420285	Eh
Dispersion correction	-0.02337139	Eh
Final Single Point Energy	-870.52757423	Eh
CPCM Dielectric	-0.09927061	Eh
Nuclear Repulsion	1715.83198051	Eh

Report data

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