terbinafine_CONF45_gas

Title:	terbinafine_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465824
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_CONF45_gas
N	1.616118	-0.782304	-0.414638
C	2.976446	-0.399705	0.127403
C	2.912098	0.840746	0.956438
C	2.650331	2.098888	0.342398
C	2.510198	3.240092	1.175166
C	-5.254915	-2.918522	-1.145064
C	0.649689	-1.176093	0.681810
C	3.077497	0.758027	2.315901
C	2.523901	2.273852	-1.056717
C	1.728890	-1.825827	-1.462121
C	2.680722	3.106892	2.571817
C	2.972424	1.896940	3.132587
C	2.215547	4.492192	0.592019
C	-5.408611	-2.292276	-2.537893
C	-6.194712	-2.221990	-0.151011
C	-5.572402	-4.417535	-1.205506
C	-0.742972	-1.277041	0.175676
C	2.243009	3.501828	-1.592671
C	2.073821	4.622280	-0.760712
C	-3.876190	-2.737240	-0.693243
C	-1.404392	-2.439145	0.112449
C	-2.740607	-2.578564	-0.318628
H	3.633675	-0.290800	-0.736666
H	3.332319	-1.253586	0.704255
H	1.012271	-2.120579	1.090561
H	0.741348	-0.409039	1.450913
H	3.292754	-0.199835	2.775171
H	2.704640	1.450343	-1.739781
H	0.740940	-2.076808	-1.836716
H	2.190730	-2.710868	-1.030339
H	2.348275	-1.455023	-2.274839
H	2.583538	3.986370	3.195825
H	3.115060	1.805455	4.200104
H	2.108496	5.355534	1.236549
H	-6.435006	-2.417319	-2.884981
H	-4.748946	-2.768328	-3.263232
H	-5.186339	-1.225496	-2.521969
H	-5.988694	-1.153663	-0.088852
H	-7.228599	-2.347741	-0.475143
H	-6.102010	-2.645400	0.848760
H	-4.914552	-4.936263	-1.902557
H	-5.468285	-4.886215	-0.227153
H	-6.599995	-4.563960	-1.540759
H	-1.245171	-0.354841	-0.097423
H	2.165676	3.616094	-2.665476
H	1.849117	5.585894	-1.196367
H	-0.903076	-3.352517	0.426055
H	1.230279	0.059047	-0.851983

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	C2	1.513500
N1	C10	1.482862
N1	H48	1.023725
N1	C7	1.513689
C2	C3	1.493371
C2	H24	1.090191
C2	H23	1.091066
C3	C8	1.371984
C3	C4	1.424250
C4	C5	1.419678
C4	C9	1.415669
C5	C11	1.413313
C5	C13	1.412315
C6	C20	1.462152
C6	C16	1.533457
C6	C15	1.535095
C6	C14	1.534855
C7	H26	1.090088
C7	H25	1.091145
C7	C17	1.485216
C8	C12	1.405396
C8	H27	1.083865
C9	C18	1.368968
C9	H28	1.085085
C10	H31	1.087034
C10	H30	1.087672
C10	H29	1.085983
C11	C12	1.365114
C11	H32	1.082734
C12	H33	1.080883
C13	H34	1.082700
C13	C19	1.366342
C14	H37	1.089806
C14	H35	1.090684
C14	H36	1.089908
C15	H39	1.090778
C15	H38	1.089784
C15	H40	1.089684
C16	H43	1.090771
C16	H41	1.089828
C16	H42	1.089805
C17	H44	1.085007
C17	C21	1.338641
C18	H45	1.081641
C18	C19	1.405771
C19	H46	1.081129
C20	C22	1.206260
C21	C22	1.410934
C21	H47	1.088079

Total SCF energy

	Value	Units
Total Energy	-870.41763520	Eh
Nuclear Repulsion	1624.14859257	Eh
Electronic Energy	-2494.56622777	Eh
One Electron Energy	-4380.21179795	Eh
Two Electron Energy	1885.64557018	Eh
Potential Energy	-1736.65866954	Eh
Kinetic Energy	866.24103434	Eh
Virial Ratio	2.00482152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49414	22.32054	1.82640
y	-18.13508	17.44847	-0.68661
z	-8.81396	8.39975	-0.41420
μ [Debye]			5.07006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.4176352	Eh
Dispersion correction	-0.02050019	Eh
Final Single Point Energy	-870.43813539	Eh
Nuclear Repulsion	1624.14859257	Eh

Report data

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