terbinafine_CONF63_octanol

Title:	terbinafine_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433445
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_CONF63_octanol
N	-1.430804	-0.527191	-0.569582
C	-0.627752	0.608760	-0.147408
C	-1.383033	1.566099	0.735137
C	-2.479272	2.331823	0.239088
C	-3.152240	3.226239	1.115878
C	5.152205	-3.469509	-0.242025
C	-0.757231	-1.313638	-1.594398
C	-1.007083	1.712700	2.045868
C	-2.923091	2.250103	-1.103673
C	-1.904133	-1.326489	0.541313
C	-2.727554	3.338716	2.460896
C	-1.675003	2.597595	2.915216
C	-4.235366	3.994766	0.628492
C	6.358381	-2.567819	-0.525075
C	5.324585	-4.809433	-0.967134
C	5.027736	-3.710878	1.266653
C	0.498864	-1.999882	-1.142265
C	-3.971977	3.009881	-1.547074
C	-4.639736	3.890029	-0.673216
C	3.931555	-2.817684	-0.726252
C	1.721112	-1.669898	-1.570451
C	2.912478	-2.299304	-1.114416
H	-0.286392	1.129863	-1.047675
H	0.281912	0.298845	0.389147
H	-1.465952	-2.064489	-1.957056
H	-0.532618	-0.656858	-2.439563
H	-0.173944	1.132576	2.425323
H	-2.432818	1.572290	-1.788320
H	-2.433232	-2.201767	0.161506
H	-2.613350	-0.759512	1.145670
H	-1.110808	-1.680491	1.215188
H	-3.248693	4.021532	3.121461
H	-1.348455	2.682626	3.943725
H	-4.739974	4.672852	1.306692
H	6.472316	-2.377251	-1.593048
H	7.273499	-3.045680	-0.169702
H	6.263676	-1.606135	-0.018876
H	6.227466	-5.312130	-0.614504
H	4.477751	-5.471823	-0.783103
H	5.416485	-4.669893	-2.045021
H	4.175771	-4.351590	1.497990
H	5.928338	-4.200606	1.642459
H	4.903017	-2.773975	1.811341
H	0.396672	-2.794164	-0.408684
H	-4.295327	2.932089	-2.577317
H	-5.470062	4.482052	-1.036253
H	1.838676	-0.875892	-2.303818

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	1.453791
N1	C7	1.456862
N1	C10	1.448104
C2	H24	1.100649
C2	H23	1.094786
C2	C3	1.505268
C3	C4	1.426232
C3	C8	1.371439
C4	C5	1.421839
C4	C9	1.416566
C5	C11	1.414950
C5	C13	1.414688
C6	C16	1.532926
C6	C15	1.533263
C6	C20	1.466062
C6	C14	1.532326
C7	H25	1.094342
C7	H26	1.093670
C7	C17	1.501043
C8	C12	1.408873
C8	H27	1.083813
C9	H28	1.080990
C9	C18	1.368952
C10	H29	1.091014
C10	H30	1.090733
C10	H31	1.099450
C11	C12	1.365112
C11	H32	1.083591
C12	H33	1.082448
C13	C19	1.367088
C13	H34	1.083690
C14	H37	1.090891
C14	H35	1.090809
C14	H36	1.091825
C15	H40	1.090760
C15	H38	1.091900
C15	H39	1.090759
C16	H43	1.090884
C16	H41	1.090813
C16	H42	1.091855
C17	C21	1.336459
C17	H44	1.086033
C18	H45	1.082593
C18	C19	1.408613
C19	H46	1.082464
C20	C22	1.207438
C21	C22	1.422488
C21	H47	1.087241

Solvation input


CPCM Dielectric	-0.01883779Eh
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	-870.04392681	Eh
Nuclear Repulsion	1601.51530976	Eh
Electronic Energy	-2471.55923658	Eh
One Electron Energy	-4355.54906173	Eh
Two Electron Energy	1883.98982515	Eh
Potential Energy	-1735.89652846	Eh
Kinetic Energy	865.85260164	Eh
Virial Ratio	2.00484069
Dispersion correction	-0.019792448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28721	-21.88799	0.39922
y	-20.65049	20.25487	-0.39562
z	-0.04128	0.27400	0.23272
μ [Debye]			1.54621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04392681	Eh
Final Single Point Energy	-870.06371926
CPCM Dielectric	-0.01883779	Eh
Nuclear Repulsion	1601.51530976	Eh
Dispersion correction	-0.019792448	Eh

Report data

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