terbinafine_CONF98_octanol

Title:	terbinafine_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466949
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_CONF98_octanol
N	1.467132	-0.586804	-0.611336
C	0.678217	0.521028	0.031512
C	1.522815	1.379891	0.922667
C	2.413507	2.354255	0.382065
C	3.213340	3.117154	1.276196
C	-5.202900	-3.369578	-0.441182
C	0.705526	-1.232912	-1.737412
C	1.430945	1.222543	2.282383
C	2.539334	2.607260	-1.005906
C	1.972933	-1.572278	0.375147
C	3.090401	2.913899	2.670237
C	2.211437	1.993183	3.164220
C	4.115062	4.076155	0.760054
C	-6.240443	-2.311944	-0.048601
C	-4.899791	-4.275344	0.757318
C	-5.732807	-4.209500	-1.609733
C	-0.518510	-1.942732	-1.277475
C	3.418838	3.545408	-1.475338
C	4.221353	4.285105	-0.586718
C	-3.966699	-2.702820	-0.856095
C	-1.744803	-1.502198	-1.572983
C	-2.936574	-2.165283	-1.182553
H	-0.121585	0.046799	0.597162
H	0.219864	1.090776	-0.776286
H	0.467975	-0.440213	-2.445828
H	1.405233	-1.920489	-2.214272
H	0.745094	0.489299	2.689467
H	1.926665	2.073732	-1.721976
H	1.140750	-1.987140	0.936951
H	2.662716	-1.079496	1.053045
H	2.495181	-2.362882	-0.157204
H	3.701382	3.506008	3.340961
H	2.111869	1.846793	4.231499
H	4.720941	4.646917	1.453387
H	-5.888998	-1.695575	0.779886
H	-7.165800	-2.798804	0.264616
H	-6.474635	-1.653292	-0.885816
H	-4.162177	-5.037512	0.502600
H	-4.516876	-3.702285	1.602842
H	-5.810368	-4.783401	1.080118
H	-5.956691	-3.588062	-2.477697
H	-5.012199	-4.969647	-1.913876
H	-6.652685	-4.716950	-1.313320
H	-0.390709	-2.864552	-0.721545
H	3.493692	3.724685	-2.540064
H	4.914380	5.020752	-0.973174
H	-1.862857	-0.587271	-2.147589
H	2.291002	-0.170123	-1.052466

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	C10	1.483288
N1	H48	1.023221
N1	C2	1.504305
N1	C7	1.505173
C2	H23	1.088364
C2	H24	1.089604
C2	C3	1.498382
C3	C8	1.371870
C3	C4	1.426523
C4	C5	1.421695
C4	C9	1.416442
C5	C11	1.414135
C5	C13	1.413926
C6	C14	1.532712
C6	C15	1.532543
C6	C16	1.533552
C6	C20	1.464552
C7	C17	1.487834
C7	H25	1.089337
C7	H26	1.090755
C8	H27	1.083400
C8	C12	1.407370
C9	H28	1.082946
C9	C18	1.368947
C10	H31	1.086828
C10	H29	1.086399
C10	H30	1.085440
C11	H32	1.083403
C11	C12	1.365399
C12	H33	1.081863
C13	H34	1.083314
C13	C19	1.367023
C14	H37	1.090687
C14	H35	1.090786
C14	H36	1.091523
C15	H39	1.090840
C15	H38	1.090805
C15	H40	1.091546
C16	H42	1.090689
C16	H41	1.090720
C16	H43	1.091578
C17	C21	1.336110
C17	H44	1.084040
C18	H45	1.082305
C18	C19	1.407419
C19	H46	1.082040
C20	C22	1.206929
C21	C22	1.418603
C21	H47	1.086830

Solvation input


CPCM Dielectric	-0.09772373Eh
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	-870.50732099	Eh
Nuclear Repulsion	1620.51117790	Eh
Electronic Energy	-2491.01849888	Eh
One Electron Energy	-4372.37156456	Eh
Two Electron Energy	1881.35306568	Eh
Potential Energy	-1736.71216786	Eh
Kinetic Energy	866.20484688	Eh
Virial Ratio	2.00496704

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.54780	22.85640	2.30860
y	-20.76897	19.69871	-1.07026
z	-2.51723	1.70267	-0.81457
μ [Debye]			6.79123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50732099	Eh
Dispersion correction	-0.02066286	Eh
Final Single Point Energy	-870.52798384	Eh
CPCM Dielectric	-0.09772373	Eh
Nuclear Repulsion	1620.5111779	Eh

Report data

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