terbinafine_CONF290_gas

Title:	terbinafine_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465817
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_CONF290_gas
N	1.422181	-2.534073	2.211360
C	2.246033	-2.574693	1.008768
C	1.740128	-1.596512	-0.014499
C	1.867729	-0.194592	0.201612
C	1.315470	0.708790	-0.742787
C	-3.518490	0.829726	-2.048580
C	0.366462	0.706066	2.898239
C	1.114769	-2.038622	-1.153225
C	2.504597	0.342063	1.341448
C	2.027797	-3.240198	3.330226
C	0.698908	0.208133	-1.906984
C	0.605341	-1.140791	-2.109122
C	1.391535	2.105472	-0.498548
C	-3.251255	-0.252766	-3.102590
C	-3.219256	2.223734	-2.617673
C	-4.982390	0.755812	-1.573510
C	-0.583733	1.100791	1.992379
C	2.574210	1.706410	1.542926
C	2.008366	2.599206	0.613553
C	-2.671235	0.594083	-0.892543
C	-1.081331	0.155938	1.105125
C	-1.965663	0.410994	0.079186
H	2.302742	-3.577491	0.565485
H	3.271978	-2.322480	1.291122
H	0.754729	1.393636	3.636563
H	0.660548	-0.337308	2.976531
H	1.021796	-3.103204	-1.330293
H	2.975365	-0.315226	2.059054
H	1.340459	-3.248205	4.174602
H	2.931525	-2.718758	3.648494
H	2.304499	-4.277200	3.107570
H	0.307579	0.903677	-2.639181
H	0.138991	-1.527468	-3.005316
H	0.964611	2.782832	-1.228139
H	-2.219014	-0.221753	-3.451234
H	-3.899377	-0.089219	-3.963712
H	-3.451825	-1.249941	-2.712746
H	-3.407388	3.005628	-1.882975
H	-2.184192	2.305613	-2.949716
H	-3.860754	2.408694	-3.479381
H	-5.635495	0.932541	-2.428606
H	-5.222415	-0.223598	-1.161838
H	-5.200078	1.511426	-0.819992
H	-0.904068	2.131048	1.924355
H	3.104303	2.092329	2.404228
H	2.074787	3.665621	0.778881
H	-0.753682	-0.873258	1.226158
H	0.532280	-2.968973	1.999524

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	C10	1.455075
N1	C2	1.458290
N1	H48	1.012885
C2	H24	1.093571
C2	C3	1.503281
C2	H23	1.097870
C3	C8	1.372309
C3	C4	1.424207
C4	C5	1.418795
C4	C9	1.411675
C5	C13	1.419915
C5	C11	1.409312
C6	C16	1.540830
C6	C15	1.535144
C6	C14	1.534321
C6	C20	1.452512
C7	H26	1.086851
C7	C17	1.370861
C7	H25	1.081030
C8	H27	1.083204
C8	C12	1.406896
C9	H28	1.081023
C9	C18	1.380899
C10	H30	1.090834
C10	H31	1.096135
C10	H29	1.088792
C11	C12	1.367191
C11	H32	1.083066
C12	H33	1.081742
C13	C19	1.364193
C13	H34	1.083228
C14	H35	1.089971
C14	H36	1.090110
C14	H37	1.089295
C15	H39	1.090098
C15	H40	1.090078
C15	H38	1.089281
C16	H43	1.089096
C16	H41	1.090398
C16	H42	1.089188
C17	H44	1.081051
C17	C21	1.388370
C18	C19	1.407479
C18	H45	1.082485
C19	H46	1.081197
C20	C22	1.214747
C21	H47	1.086852
C21	C22	1.378277

Total SCF energy

	Value	Units
Total Energy	-870.35347970	Eh
Nuclear Repulsion	1784.54287013	Eh
Electronic Energy	-2654.89634983	Eh
One Electron Energy	-4700.95431451	Eh
Two Electron Energy	2046.05796468	Eh
Potential Energy	-1736.60868109	Eh
Kinetic Energy	866.25520139	Eh
Virial Ratio	2.00473103

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.13389	10.36081	-0.77308
y	-3.81763	4.02111	0.20348
z	-1.09676	2.01126	0.91450
μ [Debye]			3.08739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.3534797	Eh
Dispersion correction	-0.02762713	Eh
Final Single Point Energy	-870.38110682	Eh
Nuclear Repulsion	1784.54287013	Eh

Report data

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