terbinafine_CONF222_octanol

Title:	terbinafine_CONF222_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433473
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_CONF222_octanol
N	-1.641184	-0.951866	-0.689346
C	-2.811760	-0.137551	-0.402071
C	-2.507585	1.339726	-0.483529
C	-2.709670	2.238517	0.604875
C	-2.383473	3.615593	0.432063
C	5.174079	-3.405029	-0.715904
C	-0.613910	-0.808962	0.328113
C	-2.005437	1.827053	-1.666069
C	-3.214288	1.835857	1.868097
C	-2.013208	-2.338487	-0.874300
C	-1.873456	4.065503	-0.805275
C	-1.689678	3.186179	-1.835033
C	-2.568458	4.518549	1.506131
C	5.201754	-3.403683	-2.248792
C	5.436508	-4.821245	-0.192393
C	6.246364	-2.448334	-0.180298
C	0.705945	-1.319367	-0.147622
C	-3.381501	2.732910	2.887332
C	-3.055622	4.091681	2.708821
C	3.854906	-2.956951	-0.259694
C	1.484306	-2.153980	0.547051
C	2.767507	-2.582685	0.108559
H	-3.263282	-0.408610	0.561018
H	-3.567247	-0.373810	-1.156553
H	-0.495039	0.257341	0.546476
H	-0.892466	-1.293050	1.279044
H	-1.846154	1.146195	-2.493173
H	-3.479786	0.802667	2.042350
H	-2.735277	-2.426403	-1.687448
H	-2.461188	-2.794935	0.022570
H	-1.141418	-2.934897	-1.145926
H	-1.630160	5.114795	-0.923629
H	-1.298504	3.529440	-2.784327
H	-2.313478	5.561209	1.356637
H	4.449917	-4.077681	-2.661406
H	6.179926	-3.731443	-2.605938
H	5.016058	-2.405638	-2.648018
H	6.420261	-5.163499	-0.519554
H	5.415783	-4.853153	0.897705
H	4.694145	-5.528073	-0.565283
H	7.233802	-2.769147	-0.517918
H	6.084568	-1.429874	-0.535720
H	6.254366	-2.428788	0.910249
H	1.044955	-0.944353	-1.108912
H	-3.770132	2.395514	3.839637
H	-3.191942	4.790807	3.523747
H	1.144184	-2.538789	1.505236

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	1.454608
N1	C10	1.447525
N1	C7	1.452906
C2	C3	1.510465
C2	H23	1.097673
C2	H24	1.093536
C3	C8	1.374060
C3	C4	1.425934
C4	C9	1.418628
C4	C5	1.425695
C5	C11	1.411928
C5	C13	1.415334
C6	C14	1.533138
C6	C15	1.532514
C6	C20	1.465987
C6	C16	1.533602
C7	H25	1.094904
C7	H26	1.102817
C7	C17	1.492935
C8	H27	1.083070
C8	C12	1.405516
C9	C18	1.368029
C9	H28	1.080895
C10	H29	1.091019
C10	H30	1.101547
C10	H31	1.090644
C11	H32	1.083612
C11	C12	1.366524
C12	H33	1.082591
C13	H34	1.083745
C13	C19	1.366019
C14	H36	1.091696
C14	H35	1.090772
C14	H37	1.090852
C15	H40	1.090759
C15	H38	1.091761
C15	H39	1.090762
C16	H42	1.090763
C16	H43	1.090752
C16	H41	1.091761
C17	H44	1.086113
C17	C21	1.336037
C18	H45	1.082476
C18	C19	1.408660
C19	H46	1.082342
C20	C22	1.207527
C21	C22	1.422205
C21	H47	1.087143

Solvation input


CPCM Dielectric	-0.01851672Eh
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	-870.04341300	Eh
Nuclear Repulsion	1591.52805794	Eh
Electronic Energy	-2461.57147095	Eh
One Electron Energy	-4335.52968526	Eh
Two Electron Energy	1873.95821431	Eh
Potential Energy	-1735.89171194	Eh
Kinetic Energy	865.84829894	Eh
Virial Ratio	2.00484509
Dispersion correction	-0.019160477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.52739	-20.65295	-0.12555
y	-21.19221	21.01075	-0.18147
z	-4.54051	4.70060	0.16010
μ [Debye]			0.69296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.043413	Eh
Final Single Point Energy	-870.06257348
CPCM Dielectric	-0.01851672	Eh
Nuclear Repulsion	1591.52805794	Eh
Dispersion correction	-0.019160477	Eh

Report data

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