terbinafine_CONF166_gas

Title:	terbinafine_CONF166_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465807
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_CONF166_gas
N	1.763225	-1.250916	1.082224
C	1.705989	-0.483316	-0.219382
C	2.570601	0.737250	-0.176197
C	2.035092	2.033622	0.074733
C	2.938115	3.129946	0.139715
C	-5.038314	-2.393064	-1.028698
C	1.055079	-2.588839	0.981612
C	3.920559	0.576238	-0.377033
C	0.656050	2.297007	0.254218
C	1.297361	-0.456239	2.247953
C	4.319924	2.911686	-0.052461
C	4.807042	1.662216	-0.310196
C	2.439842	4.428409	0.390391
C	-5.295515	-2.491800	-2.537336
C	-5.541851	-1.045713	-0.494065
C	-5.745639	-3.543124	-0.298340
C	-0.414812	-2.449953	0.815497
C	0.204605	3.566079	0.489986
C	1.103648	4.645375	0.565288
C	-3.601390	-2.493087	-0.779508
C	-1.025614	-2.671007	-0.356403
C	-2.417061	-2.573059	-0.563644
H	0.656707	-0.280801	-0.417322
H	2.052743	-1.176732	-0.986746
H	1.508159	-3.113219	0.139373
H	1.308591	-3.132347	1.893527
H	4.318840	-0.405590	-0.613754
H	-0.073531	1.500654	0.184269
H	1.913980	0.431256	2.349980
H	1.376733	-1.064803	3.145523
H	0.263912	-0.162187	2.093299
H	4.993320	3.758115	-0.003271
H	5.863915	1.505297	-0.473492
H	3.138055	5.254504	0.437008
H	-4.796672	-1.688105	-3.078988
H	-6.365694	-2.416487	-2.734524
H	-4.945320	-3.442138	-2.939803
H	-6.614646	-0.958651	-0.670575
H	-5.369617	-0.952525	0.578159
H	-5.051101	-0.210302	-0.993657
H	-5.574667	-3.496704	0.776944
H	-6.820735	-3.480114	-0.471648
H	-5.403069	-4.513611	-0.656513
H	-1.007935	-2.212860	1.690757
H	-0.855235	3.744004	0.612462
H	0.731735	5.643076	0.752965
H	-0.430122	-2.952288	-1.222829
H	2.751549	-1.452793	1.244278

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	1.021665
N1	C10	1.485754
N1	C2	1.512172
N1	C7	1.517113
C2	H23	1.086823
C2	H24	1.090831
C2	C3	1.496396
C3	C8	1.374280
C3	C4	1.424892
C4	C5	1.421830
C4	C9	1.415395
C5	C13	1.413195
C5	C11	1.412078
C6	C15	1.534515
C6	C14	1.533587
C6	C20	1.461797
C6	C16	1.535047
C7	H25	1.090698
C7	H26	1.091448
C7	C17	1.485753
C8	C12	1.403448
C8	H27	1.085657
C9	C18	1.367455
C9	H28	1.082294
C10	H30	1.087328
C10	H29	1.085484
C10	H31	1.085542
C11	C12	1.365608
C11	H32	1.082739
C12	H33	1.080865
C13	H34	1.082639
C13	C19	1.364946
C14	H37	1.089843
C14	H36	1.090797
C14	H35	1.090026
C15	H40	1.090110
C15	H38	1.090699
C15	H39	1.089960
C16	H41	1.089781
C16	H42	1.090797
C16	H43	1.089719
C17	C21	1.339886
C17	H44	1.083553
C18	H45	1.081628
C18	C19	1.406708
C19	H46	1.081180
C20	C22	1.206494
C21	C22	1.410201
C21	H47	1.088312

Total SCF energy

	Value	Units
Total Energy	-870.41392617	Eh
Nuclear Repulsion	1642.73347863	Eh
Electronic Energy	-2513.14740481	Eh
One Electron Energy	-4417.44721581	Eh
Two Electron Energy	1904.29981101	Eh
Potential Energy	-1736.65900959	Eh
Kinetic Energy	866.24508342	Eh
Virial Ratio	2.00481254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.18154	23.03437	1.85284
y	-14.39586	13.25994	-1.13592
z	0.52040	0.77767	1.29808
μ [Debye]			6.43448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41392617	Eh
Dispersion correction	-0.02106944	Eh
Final Single Point Energy	-870.43499561	Eh
Nuclear Repulsion	1642.73347863	Eh

Report data

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