terbinafine_CONF182_octanol

Title:	terbinafine_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433489
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_CONF182_octanol
N	-1.548413	-1.143816	0.537468
C	-1.204873	0.245160	0.760437
C	-2.390368	1.180939	0.676915
C	-2.182060	2.589282	0.569410
C	-3.307707	3.456405	0.502766
C	5.172873	-3.171292	-1.343154
C	-0.648448	-2.079187	1.195150
C	-3.674026	0.703472	0.736833
C	-0.890822	3.173177	0.536980
C	-1.727943	-1.443526	-0.867515
C	-4.612419	2.913107	0.555111
C	-4.787430	1.564916	0.674805
C	-3.105982	4.851850	0.389712
C	5.411700	-4.466574	-2.125765
C	6.135588	-3.099219	-0.152470
C	5.395293	-1.963054	-2.260105
C	0.764513	-2.071653	0.690289
C	-0.727092	4.528332	0.431762
C	-1.845478	5.380082	0.353431
C	3.793644	-3.149921	-0.846762
C	1.325946	-3.107412	0.059837
C	2.662506	-3.116545	-0.425670
H	-0.425574	0.582466	0.061372
H	-0.767255	0.340285	1.759936
H	-0.648879	-1.848280	2.264784
H	-1.066553	-3.084228	1.090902
H	-3.837045	-0.362091	0.830117
H	-0.010881	2.547393	0.600722
H	-0.825386	-1.283481	-1.474376
H	-2.518192	-0.822037	-1.290218
H	-2.032133	-2.484229	-0.991702
H	-5.464255	3.580706	0.503309
H	-5.784529	1.145608	0.720859
H	-3.972787	5.499984	0.335081
H	5.263584	-5.345183	-1.496398
H	6.436082	-4.492423	-2.502581
H	4.737919	-4.545760	-2.979971
H	7.168797	-3.107399	-0.505666
H	5.985324	-2.185773	0.424636
H	6.003155	-3.948433	0.519254
H	6.420036	-1.963306	-2.636797
H	4.721827	-1.985028	-3.117954
H	5.233439	-1.024680	-1.727901
H	1.346227	-1.167152	0.843647
H	0.269931	4.949323	0.408726
H	-1.703671	6.449735	0.267166
H	0.747432	-4.014634	-0.097178

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	C10	1.447769
N1	C2	1.448098
N1	C7	1.455129
C2	C3	1.512632
C2	H24	1.095243
C2	H23	1.099897
C3	C4	1.427718
C3	C8	1.370891
C4	C5	1.422471
C4	C9	1.417491
C5	C11	1.414279
C5	C13	1.414475
C6	C15	1.532887
C6	C20	1.465993
C6	C14	1.532082
C6	C16	1.533006
C7	H25	1.094274
C7	C17	1.500467
C7	H26	1.093520
C8	H27	1.081990
C8	C12	1.409114
C9	C18	1.369059
C9	H28	1.081649
C10	H29	1.099320
C10	H30	1.090605
C10	H31	1.091337
C11	H32	1.083511
C11	C12	1.364762
C12	H33	1.082657
C13	C19	1.367193
C13	H34	1.083703
C14	H35	1.090869
C14	H36	1.091795
C14	H37	1.090834
C15	H39	1.090878
C15	H38	1.091941
C15	H40	1.090833
C16	H43	1.090864
C16	H41	1.091785
C16	H42	1.090846
C17	H44	1.086293
C17	C21	1.336216
C18	C19	1.407978
C18	H45	1.082506
C19	H46	1.082455
C20	C22	1.207438
C21	C22	1.422038
C21	H47	1.087375

Solvation input


CPCM Dielectric	-0.01869598Eh
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	-870.04325369	Eh
Nuclear Repulsion	1582.17820538	Eh
Electronic Energy	-2452.22145907	Eh
One Electron Energy	-4316.68204647	Eh
Two Electron Energy	1864.46058740	Eh
Potential Energy	-1735.89147053	Eh
Kinetic Energy	865.84821684	Eh
Virial Ratio	2.00484500
Dispersion correction	-0.018948719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.82821	-23.18716	0.64105
y	-17.45218	17.41999	-0.03219
z	-7.73065	7.59237	-0.13828
μ [Debye]			1.66891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04325369	Eh
Final Single Point Energy	-870.06220241
CPCM Dielectric	-0.01869598	Eh
Nuclear Repulsion	1582.17820538	Eh
Dispersion correction	-0.018948719	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License