terbinafine_CONF22_octanol

Title:	terbinafine_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433474
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF22_octanol
N	-3.367592	-1.508883	-0.133653
C	-3.337561	-0.058861	0.006896
C	-2.111386	0.574249	-0.607989
C	-1.197562	1.383111	0.128285
C	-0.051489	1.906910	-0.535750
C	3.822750	-0.927421	-0.162883
C	-2.403764	-2.172960	0.731048
C	-1.875027	0.347712	-1.941818
C	-1.343195	1.666599	1.509760
C	-4.703035	-2.008566	0.125047
C	0.150906	1.636138	-1.907154
C	-0.748851	0.874522	-2.597652
C	0.887516	2.677055	0.190642
C	4.838214	-1.463811	0.851473
C	4.017535	0.582923	-0.340957
C	4.008313	-1.633708	-1.510522
C	-0.988736	-1.976797	0.297699
C	-0.414977	2.409955	2.186984
C	0.715951	2.923633	1.523348
C	2.463582	-1.182950	0.323036
C	-0.008837	-1.588880	1.118204
C	1.332174	-1.388851	0.691534
H	-3.464905	0.235936	1.056713
H	-4.212873	0.336613	-0.515243
H	-2.517690	-1.874294	1.786784
H	-2.620490	-3.245842	0.690202
H	-2.567452	-0.267808	-2.503176
H	-2.198153	1.290126	2.053732
H	-4.737726	-3.086613	-0.038078
H	-5.414588	-1.549289	-0.562491
H	-5.057246	-1.814954	1.149085
H	1.028048	2.039045	-2.399453
H	-0.597602	0.666883	-3.649227
H	1.753826	3.066013	-0.331164
H	4.724346	-2.538592	0.998924
H	4.727076	-0.976466	1.821082
H	5.854278	-1.279467	0.497197
H	5.028075	0.789366	-0.699693
H	3.314465	0.989436	-1.069314
H	3.879138	1.116878	0.600110
H	3.870287	-2.711753	-1.417581
H	3.297679	-1.265601	-2.251989
H	5.015502	-1.454770	-1.892255
H	-0.763837	-2.195535	-0.741173
H	-0.550715	2.604829	3.243242
H	1.443916	3.509091	2.070104
H	-0.232239	-1.360653	2.156683

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.457127
N1	C10	1.449143
N1	C7	1.455222
C2	C3	1.510767
C2	H24	1.093252
C2	H23	1.097833
C3	C4	1.425283
C3	C8	1.373421
C4	C9	1.417761
C4	C5	1.424356
C5	C11	1.412455
C5	C13	1.415097
C6	C15	1.533229
C6	C20	1.465862
C6	C16	1.532777
C6	C14	1.532253
C7	H25	1.103068
C7	C17	1.492841
C7	H26	1.095315
C8	C12	1.405674
C8	H27	1.083254
C9	C18	1.368503
C9	H28	1.081014
C10	H31	1.100729
C10	H30	1.090849
C10	H29	1.090871
C11	H32	1.083545
C11	C12	1.366166
C12	H33	1.082497
C13	C19	1.366141
C13	H34	1.083542
C14	H37	1.091733
C14	H35	1.090808
C14	H36	1.090870
C15	H40	1.090811
C15	H39	1.090901
C15	H38	1.092017
C16	H41	1.090812
C16	H43	1.091865
C16	H42	1.090998
C17	H44	1.085210
C17	C21	1.335631
C18	H45	1.082627
C18	C19	1.408288
C19	H46	1.082421
C20	C22	1.207589
C21	H47	1.086478
C21	C22	1.421397

Solvation input


CPCM Dielectric	-0.02110673Eh
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	-870.03988181	Eh
Nuclear Repulsion	1764.53422047	Eh
Electronic Energy	-2634.57410228	Eh
One Electron Energy	-4682.40100941	Eh
Two Electron Energy	2047.82690713	Eh
Potential Energy	-1735.90797910	Eh
Kinetic Energy	865.86809730	Eh
Virial Ratio	2.00481804
Dispersion correction	-0.025201795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.54144	-8.82198	-0.28054
y	-8.49545	8.48964	-0.00581
z	0.11880	0.08727	0.20607
μ [Debye]			0.88489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.03988181	Eh
Final Single Point Energy	-870.0650836
CPCM Dielectric	-0.02110673	Eh
Nuclear Repulsion	1764.53422047	Eh
Dispersion correction	-0.025201795	Eh

Report data

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