terbinafine_CONF196_gas

Title:	terbinafine_CONF196_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466839
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_CONF196_gas
N	-0.799421	-2.210005	2.451462
C	-0.137799	-0.936703	2.313498
C	0.653387	-0.820518	1.033430
C	1.515636	0.285607	0.820643
C	2.290237	0.350359	-0.376262
C	-3.001896	-1.099266	-1.222376
C	1.132382	3.629865	-1.084616
C	0.550766	-1.778878	0.050418
C	1.651747	1.337624	1.764934
C	-1.725133	-2.250752	3.566883
C	2.161359	-0.675521	-1.349267
C	1.304343	-1.712547	-1.138279
C	3.175660	1.426041	-0.568907
C	-2.630269	-2.413889	-1.918640
C	-4.166599	-0.418862	-1.978474
C	-3.396947	-1.345158	0.238815
C	0.135627	2.755607	-0.797385
C	2.492774	2.386559	1.538725
C	3.260127	2.440514	0.352350
C	-1.895534	-0.164083	-1.292893
C	-0.054302	1.626401	-1.608909
C	-1.033099	0.688406	-1.421494
H	0.519655	-0.710625	3.167595
H	-0.908128	-0.156211	2.320662
H	1.299612	4.512660	-0.484303
H	1.745664	3.520130	-1.968788
H	-0.109101	-2.620312	0.213887
H	1.086157	1.310421	2.686014
H	-2.558838	-1.571513	3.380782
H	-1.281218	-1.976441	4.532097
H	-2.138140	-3.253488	3.659471
H	2.765929	-0.629675	-2.246893
H	1.202981	-2.497845	-1.875122
H	3.791675	1.448632	-1.460034
H	-2.327453	-2.251110	-2.952316
H	-3.495981	-3.076155	-1.920615
H	-1.822099	-2.925757	-1.398183
H	-3.917501	-0.231252	-3.022122
H	-5.028041	-1.086766	-1.950053
H	-4.453636	0.522915	-1.512982
H	-2.587172	-1.815221	0.798082
H	-3.675379	-0.416036	0.736264
H	-4.260589	-2.010261	0.266711
H	-0.493293	2.895035	0.070837
H	2.588695	3.174826	2.273165
H	3.959731	3.252816	0.202468
H	0.576556	1.511785	-2.486247
H	-0.107574	-2.940748	2.563782

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	H48	1.012548
N1	C10	1.450092
N1	C2	1.441553
C2	H24	1.096643
C2	H23	1.101290
C2	C3	1.509320
C3	C8	1.376698
C3	C4	1.418543
C4	C9	1.420194
C4	C5	1.427158
C5	C13	1.406477
C5	C11	1.419781
C6	C16	1.533495
C6	C20	1.450371
C6	C15	1.546340
C6	C14	1.533337
C7	C17	1.356595
C7	H26	1.081627
C7	H25	1.080587
C8	C12	1.408999
C8	H27	1.081738
C9	H28	1.081212
C9	C18	1.363364
C10	H30	1.097244
C10	H29	1.091358
C10	H31	1.088406
C11	H32	1.083208
C11	C12	1.361769
C12	H33	1.081621
C13	C19	1.372955
C13	H34	1.083555
C14	H35	1.089349
C14	H36	1.089980
C14	H37	1.089047
C15	H38	1.089242
C15	H40	1.089044
C15	H39	1.090406
C16	H42	1.090068
C16	H41	1.090630
C16	H43	1.090421
C17	C21	1.403478
C17	H44	1.081106
C18	H45	1.081651
C18	C19	1.413940
C19	H46	1.082472
C20	C22	1.219455
C21	H47	1.086665
C21	C22	1.368577

Total SCF energy

	Value	Units
Total Energy	-870.35080907	Eh
Nuclear Repulsion	1810.41873974	Eh
Electronic Energy	-2680.76954881	Eh
One Electron Energy	-4752.73785465	Eh
Two Electron Energy	2071.96830584	Eh
Potential Energy	-1736.59360737	Eh
Kinetic Energy	866.24279830	Eh
Virial Ratio	2.00474233

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12084	17.96697	-0.15387
y	-7.59711	9.09264	1.49553
z	3.30261	-4.14013	-0.83752
μ [Debye]			4.37435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.35080907	Eh
Dispersion correction	-0.02842273	Eh
Final Single Point Energy	-870.37923181	Eh
Nuclear Repulsion	1810.41873974	Eh

Report data

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