terbinafine_CONF67_gas

Title:	terbinafine_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465832
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_CONF67_gas
N	2.269230	-1.186915	-0.531247
C	3.409954	-0.363976	0.022162
C	2.900191	0.727322	0.907393
C	2.105899	1.777901	0.364426
C	1.518174	2.710365	1.259043
C	-4.739201	-1.989004	-1.114176
C	1.472102	-1.901525	0.540608
C	3.146908	0.677554	2.255848
C	1.864141	1.939208	-1.021696
C	2.721291	-2.111551	-1.596860
C	1.792548	2.615591	2.642534
C	2.608389	1.636587	3.131493
C	0.677391	3.724218	0.748988
C	-4.727660	-2.737172	-2.453322
C	-5.389687	-0.610302	-1.286251
C	-5.509209	-2.802729	-0.064358
C	0.120901	-2.269046	0.032932
C	1.048548	2.935825	-1.486206
C	0.433831	3.828919	-0.591470
C	-3.364076	-1.814193	-0.649801
C	-0.922350	-1.446525	0.212592
C	-2.231237	-1.676767	-0.258788
H	3.964828	0.013961	-0.838622
H	4.064352	-1.048787	0.561782
H	2.065372	-2.762674	0.850817
H	1.399067	-1.212714	1.380548
H	3.762281	-0.116952	2.661665
H	2.371131	1.315593	-1.751099
H	3.434061	-2.818080	-1.178360
H	3.197674	-1.544977	-2.393036
H	1.866921	-2.648586	-1.999392
H	1.349767	3.341044	3.313368
H	2.827971	1.579787	4.188313
H	0.230162	4.427679	1.439905
H	-5.749877	-2.874823	-2.807864
H	-4.270805	-3.721808	-2.355368
H	-4.180977	-2.181166	-3.214896
H	-4.859856	-0.008867	-2.024873
H	-6.419457	-0.728435	-1.625847
H	-5.406883	-0.058567	-0.346593
H	-5.532429	-2.290878	0.897373
H	-6.538705	-2.945135	-0.395476
H	-5.063858	-3.786133	0.084027
H	-0.010636	-3.212689	-0.481799
H	0.886935	3.048018	-2.549789
H	-0.210888	4.609874	-0.969957
H	-0.771872	-0.517509	0.760666
H	1.610855	-0.526444	-0.955107

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	1.511536
N1	C7	1.514910
N1	C10	1.481500
N1	H48	1.024371
C2	H24	1.090134
C2	C3	1.494799
C2	H23	1.091637
C3	C4	1.424580
C3	C8	1.371742
C4	C5	1.419595
C4	C9	1.416263
C5	C11	1.413616
C5	C13	1.412434
C6	C14	1.534015
C6	C20	1.461907
C6	C16	1.535311
C6	C15	1.534132
C7	H25	1.090769
C7	H26	1.088712
C7	C17	1.489480
C8	H27	1.083795
C8	C12	1.405881
C9	C18	1.369017
C9	H28	1.085340
C10	H30	1.087126
C10	H29	1.087367
C10	H31	1.086456
C11	C12	1.364964
C11	H32	1.082754
C12	H33	1.080884
C13	C19	1.366423
C13	H34	1.082699
C14	H36	1.089871
C14	H35	1.090677
C14	H37	1.089954
C15	H38	1.089958
C15	H39	1.090737
C15	H40	1.089800
C16	H43	1.089697
C16	H41	1.089705
C16	H42	1.090771
C17	H44	1.082918
C17	C21	1.340594
C18	C19	1.405719
C18	H45	1.081626
C19	H46	1.081113
C20	C22	1.206276
C21	C22	1.410105
C21	H47	1.089082

Total SCF energy

	Value	Units
Total Energy	-870.41641871	Eh
Nuclear Repulsion	1675.81576069	Eh
Electronic Energy	-2546.23217940	Eh
One Electron Energy	-4483.39528025	Eh
Two Electron Energy	1937.16310085	Eh
Potential Energy	-1736.65653397	Eh
Kinetic Energy	866.24011526	Eh
Virial Ratio	2.00482118

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.22631	17.65757	2.43126
y	-15.71299	14.60223	-1.11076
z	-9.30745	8.75621	-0.55124
μ [Debye]			6.93714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41641871	Eh
Dispersion correction	-0.02151922	Eh
Final Single Point Energy	-870.43793793	Eh
Nuclear Repulsion	1675.81576069	Eh

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