terbinafine_CONF59_gas

Title:	terbinafine_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465827
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_CONF59_gas
N	2.200692	-1.164335	-0.509617
C	3.363832	-0.359127	0.022388
C	2.894569	0.751575	0.905473
C	2.128659	1.824080	0.364800
C	1.593821	2.788351	1.259044
C	-4.784134	-2.154841	-1.152966
C	1.396333	-1.843264	0.579230
C	3.161341	0.705620	2.250168
C	1.867142	1.979257	-1.018293
C	2.629546	-2.116906	-1.560478
C	1.887794	2.697056	2.638719
C	2.672060	1.691284	3.124899
C	0.787390	3.831225	0.752213
C	-5.034741	-1.268756	-2.381675
C	-5.769823	-1.790425	-0.034361
C	-4.939881	-3.632490	-1.532131
C	0.059515	-2.254629	0.068363
C	1.084328	3.003087	-1.479723
C	0.525283	3.932106	-0.584989
C	-3.422584	-1.921313	-0.674016
C	-1.005839	-1.453801	0.211030
C	-2.301055	-1.735016	-0.270771
H	3.914576	0.000202	-0.848970
H	4.011284	-1.053365	0.558289
H	1.997986	-2.680849	0.934999
H	1.301651	-1.119862	1.387555
H	3.755263	-0.106201	2.653563
H	2.333366	1.326886	-1.749679
H	3.319672	-2.837570	-1.128344
H	3.125859	-1.575566	-2.361908
H	1.762278	-2.634731	-1.960020
H	1.485989	3.446690	3.308794
H	2.907619	1.636976	4.178381
H	0.381623	4.559598	1.442964
H	-6.049373	-1.430177	-2.747679
H	-4.344230	-1.504116	-3.191367
H	-4.929100	-0.211716	-2.138542
H	-5.680314	-0.742132	0.249451
H	-6.792020	-1.961920	-0.373838
H	-5.604578	-2.398537	0.854614
H	-5.954038	-3.817459	-1.888290
H	-4.248320	-3.914879	-2.325778
H	-4.760353	-4.283303	-0.676669
H	-0.044042	-3.215956	-0.419510
H	0.908076	3.110184	-2.541514
H	-0.093339	4.735012	-0.961067
H	-0.888156	-0.507562	0.737398
H	1.554394	-0.497417	-0.941463

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	1.511385
N1	C7	1.514439
N1	C10	1.481761
N1	H48	1.024193
C2	H24	1.090115
C2	C3	1.494559
C2	H23	1.091651
C3	C4	1.424504
C3	C8	1.371672
C4	C5	1.419698
C4	C9	1.416128
C5	C11	1.413598
C5	C13	1.412372
C6	C16	1.533450
C6	C20	1.462104
C6	C15	1.534816
C6	C14	1.535473
C7	H25	1.090920
C7	H26	1.088882
C7	C17	1.489056
C8	H27	1.083755
C8	C12	1.405732
C9	C18	1.368920
C9	H28	1.085301
C10	H30	1.087044
C10	H29	1.087369
C10	H31	1.086246
C11	C12	1.364925
C11	H32	1.082774
C12	H33	1.080862
C13	C19	1.366377
C13	H34	1.082733
C14	H36	1.089863
C14	H37	1.089774
C14	H35	1.090639
C15	H40	1.089671
C15	H39	1.090661
C15	H38	1.089715
C16	H43	1.089772
C16	H41	1.090677
C16	H42	1.089897
C17	H44	1.083002
C17	C21	1.340395
C18	C19	1.405758
C18	H45	1.081635
C19	H46	1.081104
C20	C22	1.206292
C21	H47	1.089165
C21	C22	1.410248

Total SCF energy

	Value	Units
Total Energy	-870.41663561	Eh
Nuclear Repulsion	1668.90002164	Eh
Electronic Energy	-2539.31665725	Eh
One Electron Energy	-4469.58343456	Eh
Two Electron Energy	1930.26677731	Eh
Potential Energy	-1736.65749551	Eh
Kinetic Energy	866.24085990	Eh
Virial Ratio	2.00482057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55249	17.93258	2.38009
y	-16.42261	15.35056	-1.07205
z	-9.39420	8.86283	-0.53137
μ [Debye]			6.77116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41663561	Eh
Dispersion correction	-0.02131652	Eh
Final Single Point Energy	-870.43795213	Eh
Nuclear Repulsion	1668.90002164	Eh

Report data

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