terbinafine_CONF206_gas

Title:	terbinafine_CONF206_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465810
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_CONF206_gas
N	0.129664	-1.876423	-2.519036
C	0.147068	-2.027362	-1.084200
C	1.257343	-1.228995	-0.455944
C	1.335833	0.193241	-0.615240
C	2.427361	0.893034	-0.038422
C	-3.512685	0.541628	0.403088
C	2.118686	-0.158383	3.039187
C	2.264114	-1.891218	0.216666
C	0.354242	0.930209	-1.305918
C	-0.927110	-2.633267	-3.156166
C	3.413987	0.172941	0.672591
C	3.340771	-1.203073	0.783457
C	2.499749	2.295732	-0.156317
C	-3.474278	2.055741	0.166703
C	-4.670582	0.175324	1.348597
C	-3.672152	-0.205926	-0.930931
C	0.929344	0.270777	2.524586
C	0.443133	2.297478	-1.393557
C	1.519526	2.988455	-0.815575
C	-2.269856	0.111282	1.023135
C	-0.036633	-0.642832	2.109192
C	-1.238380	-0.253875	1.550601
H	0.233209	-3.074712	-0.751503
H	-0.817508	-1.672793	-0.700360
H	2.862040	0.540395	3.395622
H	2.302451	-1.204865	3.240952
H	2.225559	-2.970677	0.297452
H	-0.442456	0.406646	-1.812677
H	-0.863248	-2.509743	-4.235565
H	-1.899262	-2.247598	-2.842848
H	-0.911890	-3.708638	-2.934731
H	4.268368	0.704710	1.074711
H	4.132026	-1.749139	1.280473
H	3.342442	2.819963	0.277302
H	-3.368439	2.603491	1.102428
H	-4.402846	2.375791	-0.306370
H	-2.648080	2.334941	-0.487151
H	-4.718641	-0.897682	1.528824
H	-4.580391	0.682891	2.308127
H	-5.610617	0.485368	0.891355
H	-2.863857	0.032574	-1.622632
H	-3.698679	-1.285642	-0.786626
H	-4.609626	0.095316	-1.398971
H	0.748525	1.326753	2.373296
H	-0.313565	2.849569	-1.935125
H	1.580361	4.064221	-0.905961
H	0.124523	-1.701564	2.289713
H	1.027466	-2.131020	-2.908095

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	1.011056
N1	C2	1.442858
N1	C10	1.447591
C2	H23	1.102293
C2	C3	1.504927
C2	H24	1.097023
C3	C4	1.433280
C3	C8	1.380048
C4	C5	1.419106
C4	C9	1.408431
C5	C13	1.409504
C5	C11	1.413331
C6	C20	1.454056
C6	C15	1.539120
C6	C14	1.532935
C6	C16	1.537489
C7	H26	1.081482
C7	H25	1.080700
C7	C17	1.365111
C8	H27	1.083164
C8	C12	1.397850
C9	C18	1.372955
C9	H28	1.079653
C10	H29	1.088319
C10	H31	1.098038
C10	H30	1.091782
C11	C12	1.382413
C11	H32	1.083718
C12	H33	1.082265
C13	C19	1.369424
C13	H34	1.083040
C14	H37	1.089991
C14	H36	1.090169
C14	H35	1.089410
C15	H39	1.089246
C15	H40	1.090350
C15	H38	1.089097
C16	H43	1.090259
C16	H42	1.089640
C16	H41	1.090263
C17	H44	1.081975
C17	C21	1.392963
C18	C19	1.403615
C18	H45	1.081985
C19	H46	1.081269
C20	C22	1.214703
C21	H47	1.086035
C21	C22	1.381125

Total SCF energy

	Value	Units
Total Energy	-870.35007518	Eh
Nuclear Repulsion	1807.41199558	Eh
Electronic Energy	-2677.76207076	Eh
One Electron Energy	-4746.59015084	Eh
Two Electron Energy	2068.82808008	Eh
Potential Energy	-1736.59483819	Eh
Kinetic Energy	866.24476301	Eh
Virial Ratio	2.00473921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.54886	18.96199	0.41313
y	-3.77637	3.46195	-0.31442
z	-4.01137	5.62433	1.61296
μ [Debye]			4.30698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.35007518	Eh
Dispersion correction	-0.02822303	Eh
Final Single Point Energy	-870.3782982	Eh
Nuclear Repulsion	1807.41199558	Eh

Report data

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