terbinafine_CONF39_gas

Title:	terbinafine_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433538
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_CONF39_gas
N	-1.949645	-1.129601	0.593851
C	-1.816687	-0.284582	-0.579167
C	-2.374003	1.101761	-0.398847
C	-1.843106	1.998403	0.573695
C	-2.377553	3.311101	0.666934
C	4.941282	-2.448685	-1.182860
C	-1.299757	-2.411076	0.398947
C	-3.391886	1.526786	-1.211792
C	-0.790951	1.639419	1.449131
C	-3.323737	-1.286545	1.011451
C	-3.428177	3.700304	-0.195020
C	-3.925800	2.825890	-1.115419
C	-1.845221	4.210564	1.617817
C	5.528568	-3.849935	-1.394941
C	5.546618	-1.818614	0.076795
C	5.248874	-1.568258	-2.400721
C	0.182310	-2.278911	0.272070
C	-0.294625	2.534223	2.356698
C	-0.825827	3.834217	2.445416
C	3.490180	-2.556390	-1.021587
C	0.885186	-2.744833	-0.762430
C	2.295521	-2.640180	-0.884941
H	-2.304193	-0.742573	-1.458323
H	-0.753672	-0.215289	-0.829588
H	-1.518812	-3.027361	1.277331
H	-1.702689	-2.959432	-0.471766
H	-3.796864	0.845532	-1.950636
H	-0.395400	0.635173	1.414283
H	-3.364673	-1.886519	1.921123
H	-3.958290	-1.775960	0.254947
H	-3.765145	-0.317246	1.238349
H	-3.830160	4.702978	-0.114154
H	-4.729874	3.123482	-1.775319
H	-2.260180	5.209417	1.679347
H	5.316171	-4.498256	-0.544957
H	6.612042	-3.790463	-1.514425
H	5.114285	-4.319070	-2.287452
H	5.142540	-0.821597	0.252361
H	5.341162	-2.425280	0.958749
H	6.629627	-1.731681	-0.029517
H	4.825340	-1.992360	-3.311112
H	4.840357	-0.565485	-2.275284
H	6.328442	-1.480201	-2.537800
H	0.695695	-1.779002	1.087279
H	0.509796	2.238961	3.017608
H	-0.426042	4.531642	3.169784
H	0.363668	-3.239523	-1.577723

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	C7	1.450007
N1	C10	1.444697
N1	C2	1.451794
C2	H24	1.094309
C2	C3	1.505013
C2	H23	1.104687
C3	C4	1.425362
C3	C8	1.370260
C4	C9	1.415022
C4	C5	1.420388
C5	C13	1.413007
C5	C11	1.413596
C6	C20	1.464004
C6	C14	1.534075
C6	C15	1.533021
C6	C16	1.533933
C7	H25	1.095149
C7	H26	1.105074
C7	C17	1.493348
C8	C12	1.407843
C8	H27	1.083515
C9	C18	1.367732
C9	H28	1.079900
C10	H31	1.088974
C10	H29	1.090480
C10	H30	1.102036
C11	H32	1.083275
C11	C12	1.363585
C12	H33	1.081926
C13	C19	1.365914
C13	H34	1.083367
C14	H37	1.090089
C14	H36	1.091664
C14	H35	1.089911
C15	H38	1.090021
C15	H40	1.091681
C15	H39	1.089999
C16	H41	1.089980
C16	H42	1.090034
C16	H43	1.091793
C17	C21	1.334657
C17	H44	1.085375
C18	H45	1.082162
C18	C19	1.407136
C19	H46	1.082099
C20	C22	1.205364
C21	C22	1.419509
C21	H47	1.086923

Total SCF energy

	Value	Units
Total Energy	-870.02520590	Eh
Nuclear Repulsion	1622.03761474	Eh
Electronic Energy	-2492.06282064	Eh
One Electron Energy	-4395.85400316	Eh
Two Electron Energy	1903.79118252	Eh
Potential Energy	-1735.91831687	Eh
Kinetic Energy	865.89311098	Eh
Virial Ratio	2.00477206
Dispersion correction	-0.019847085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83482	-17.77716	0.05766
y	-15.38722	15.18570	-0.20152
z	-4.17364	4.08567	-0.08797
μ [Debye]			0.57781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.0252059	Eh
Final Single Point Energy	-870.04505298
Nuclear Repulsion	1622.03761474	Eh
Dispersion correction	-0.019847085	Eh

Report data

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