terbinafine_CONF2_octanol

Title:	terbinafine_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465884
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_CONF2_octanol
N	3.250955	-1.125182	-0.731591
C	3.462976	-0.075900	0.331787
C	2.188682	0.500747	0.860644
C	1.379378	1.364942	0.067638
C	0.109304	1.756896	0.570246
C	-3.998097	-0.826202	-0.167940
C	2.266067	-2.196006	-0.355426
C	1.774893	0.139949	2.116267
C	1.771074	1.846296	-1.205175
C	4.556041	-1.715491	-1.118178
C	-0.290241	1.335145	1.859099
C	0.535114	0.564469	2.627284
C	-0.735059	2.564871	-0.225361
C	-4.222951	-0.438012	-1.633141
C	-4.223830	0.394807	0.732957
C	-4.961048	-1.950623	0.228642
C	0.853021	-1.768068	-0.556755
C	0.936739	2.638392	-1.947342
C	-0.335835	2.991916	-1.461152
C	-2.616536	-1.283139	-0.000346
C	-0.110500	-1.990502	0.338631
C	-1.466255	-1.622552	0.135449
H	4.115692	0.674547	-0.114542
H	4.018906	-0.567306	1.129136
H	2.487055	-3.041776	-1.009546
H	2.475429	-2.499102	0.670194
H	2.398432	-0.510032	2.718327
H	2.752701	1.619644	-1.603291
H	4.949587	-2.285707	-0.280637
H	5.244976	-0.917064	-1.379874
H	4.410501	-2.366986	-1.974967
H	-1.261362	1.638851	2.231583
H	0.232419	0.257684	3.619705
H	-1.705715	2.846547	0.165053
H	-3.551600	0.365730	-1.939131
H	-5.248567	-0.091632	-1.774614
H	-4.060088	-1.286405	-2.299171
H	-3.557809	1.215505	0.462408
H	-5.251264	0.749194	0.630158
H	-4.055568	0.151870	1.783009
H	-4.820914	-2.834304	-0.395224
H	-4.822674	-2.246285	1.269448
H	-5.993087	-1.615598	0.109073
H	0.612992	-1.312033	-1.512848
H	1.260743	3.002238	-2.913731
H	-0.988939	3.610576	-2.062692
H	0.133550	-2.453381	1.290542
H	2.883091	-0.660481	-1.566286

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	1.502720
N1	H48	1.023712
N1	C10	1.483632
N1	C2	1.508880
C2	H24	1.089176
C2	C3	1.495338
C2	H23	1.090146
C3	C4	1.425014
C3	C8	1.370396
C4	C9	1.416044
C4	C5	1.421032
C5	C11	1.413737
C5	C13	1.413776
C6	C20	1.464783
C6	C14	1.532340
C6	C16	1.532604
C6	C15	1.534091
C7	H25	1.091804
C7	H26	1.089769
C7	C17	1.490088
C8	C12	1.406559
C8	H27	1.083399
C9	H28	1.083263
C9	C18	1.369066
C10	H31	1.086147
C10	H30	1.086555
C10	H29	1.086968
C11	H32	1.083539
C11	C12	1.365745
C12	H33	1.081962
C13	C19	1.367087
C13	H34	1.083484
C14	H37	1.090821
C14	H36	1.091733
C14	H35	1.091029
C15	H40	1.090844
C15	H38	1.091021
C15	H39	1.091686
C16	H43	1.091624
C16	H42	1.090798
C16	H41	1.090751
C17	H44	1.086138
C17	C21	1.334004
C18	H45	1.082252
C18	C19	1.407411
C19	H46	1.082190
C20	C22	1.206975
C21	C22	1.419416
C21	H47	1.086256

Solvation input


CPCM Dielectric	-0.10223323Eh
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	-870.50364925	Eh
Nuclear Repulsion	1785.62613360	Eh
Electronic Energy	-2656.12978285	Eh
One Electron Energy	-4703.15929022	Eh
Two Electron Energy	2047.02950738	Eh
Potential Energy	-1736.71647713	Eh
Kinetic Energy	866.21282788	Eh
Virial Ratio	2.00495354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.91785	12.30684	5.38899
y	-8.23512	6.40824	-1.82688
z	-4.40450	3.24574	-1.15877
μ [Debye]			14.76027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50364925	Eh
Dispersion correction	-0.02624769	Eh
Final Single Point Energy	-870.52989694	Eh
CPCM Dielectric	-0.10223323	Eh
Nuclear Repulsion	1785.6261336	Eh

Report data

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