terbinafine_CONF28_gas

Title:	terbinafine_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465815
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_CONF28_gas
N	2.326795	-1.239118	-0.320249
C	2.116152	-0.916535	1.142777
C	2.383355	0.526342	1.423096
C	1.476463	1.522774	0.958278
C	1.799882	2.886596	1.184355
C	-4.615675	-1.665090	-1.201061
C	1.711500	-2.563909	-0.717440
C	3.513130	0.888252	2.112047
C	0.267314	1.224350	0.285028
C	3.756504	-1.157864	-0.707070
C	2.977648	3.213696	1.893938
C	3.812036	2.239193	2.360519
C	0.929867	3.892630	0.709505
C	-5.095859	-2.248284	0.133340
C	-5.322508	-2.365700	-2.368783
C	-4.897768	-0.156162	-1.247949
C	0.231913	-2.544894	-0.549927
C	-0.555355	2.222758	-0.162526
C	-0.218559	3.572339	0.041710
C	-3.173508	-1.869147	-1.324052
C	-0.582903	-2.160988	-1.542079
C	-1.981555	-2.029693	-1.419560
H	2.781800	-1.571698	1.705378
H	1.090583	-1.195671	1.381669
H	1.995388	-2.733056	-1.756804
H	2.195295	-3.327114	-0.106763
H	4.189115	0.124256	2.478253
H	-0.059334	0.199795	0.148410
H	3.847170	-1.292024	-1.781720
H	4.307479	-1.943795	-0.195601
H	4.154549	-0.187469	-0.425326
H	3.207651	4.256766	2.071134
H	4.703423	2.497357	2.914596
H	1.185005	4.929561	0.887919
H	-4.605332	-1.765769	0.978677
H	-4.901248	-3.318844	0.192275
H	-6.170820	-2.096580	0.236845
H	-6.399574	-2.213838	-2.289320
H	-4.996054	-1.968542	-3.329471
H	-5.133226	-3.438659	-2.361856
H	-5.970457	0.019036	-1.158729
H	-4.404208	0.366579	-0.428171
H	-4.562453	0.282233	-2.187778
H	-0.185985	-2.839094	0.404969
H	-1.479354	1.969029	-0.664990
H	-0.876528	4.351694	-0.316675
H	-0.160224	-1.912618	-2.514475
H	1.822048	-0.517986	-0.843374

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	1.512903
N1	C10	1.483341
N1	H48	1.023944
N1	C7	1.513744
C2	H24	1.089393
C2	H23	1.090342
C2	C3	1.493945
C3	C4	1.425267
C3	C8	1.371869
C4	C9	1.415756
C4	C5	1.419761
C5	C11	1.413377
C5	C13	1.412272
C6	C20	1.461715
C6	C16	1.535786
C6	C14	1.533401
C6	C15	1.534289
C7	H25	1.090633
C7	H26	1.090626
C7	C17	1.489161
C8	C12	1.405747
C8	H27	1.083860
C9	C18	1.368907
C9	H28	1.084009
C10	H31	1.086041
C10	H29	1.086780
C10	H30	1.087594
C11	C12	1.365122
C11	H32	1.082726
C12	H33	1.080843
C13	H34	1.082660
C13	C19	1.366535
C14	H36	1.089700
C14	H37	1.090536
C14	H35	1.089969
C15	H39	1.089600
C15	H38	1.090618
C15	H40	1.089549
C16	H42	1.090365
C16	H41	1.090558
C16	H43	1.089910
C17	H44	1.083060
C17	C21	1.340028
C18	C19	1.405885
C18	H45	1.081953
C19	H46	1.081091
C20	C22	1.206503
C21	C22	1.410134
C21	H47	1.088990

Total SCF energy

	Value	Units
Total Energy	-870.41693239	Eh
Nuclear Repulsion	1684.65985696	Eh
Electronic Energy	-2555.07678934	Eh
One Electron Energy	-4501.02223673	Eh
Two Electron Energy	1945.94544738	Eh
Potential Energy	-1736.66173542	Eh
Kinetic Energy	866.24480303	Eh
Virial Ratio	2.00481634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.55565	16.20079	2.64514
y	-12.45651	11.31449	-1.14202
z	-6.57893	6.20814	-0.37080
μ [Debye]			7.38369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41693239	Eh
Dispersion correction	-0.02213854	Eh
Final Single Point Energy	-870.43907092	Eh
Nuclear Repulsion	1684.65985696	Eh

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