terbinafine_CONF214_gas

Title:	terbinafine_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433552
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF214_gas
N	-1.497842	-0.591060	-1.231089
C	-1.282890	-0.032822	0.091317
C	-1.393455	1.472187	0.090318
C	-2.440847	2.182189	0.742249
C	-2.442207	3.605053	0.693572
C	5.130075	-3.255929	-0.125443
C	-1.060843	-1.969945	-1.318145
C	-0.429761	2.175247	-0.588016
C	-3.503526	1.546754	1.432118
C	-2.861145	-0.423071	-1.676278
C	-1.418396	4.280440	-0.003200
C	-0.433311	3.578286	-0.636981
C	-3.476650	4.323054	1.337425
C	5.698892	-3.526017	-1.524015
C	5.477867	-4.419482	0.810530
C	5.719483	-1.951857	0.427622
C	0.425596	-2.083831	-1.229521
C	-4.493759	2.268178	2.037311
C	-4.481587	3.675360	1.995359
C	3.674587	-3.124679	-0.214834
C	1.065813	-2.876529	-0.367213
C	2.478030	-3.004795	-0.297134
H	-0.271257	-0.296266	0.409052
H	-1.951281	-0.490512	0.836801
H	-1.537491	-2.620955	-0.563381
H	-1.377796	-2.352534	-2.294125
H	0.353126	1.627148	-1.097705
H	-3.543051	0.467922	1.481152
H	-3.131101	0.632683	-1.672670
H	-3.595724	-0.958839	-1.053186
H	-2.965358	-0.784680	-2.699918
H	-1.427495	5.363298	-0.030181
H	0.348903	4.097332	-1.175034
H	-3.460151	5.405509	1.295538
H	6.785745	-3.617103	-1.477167
H	5.456526	-2.715261	-2.210932
H	5.298536	-4.450353	-1.940526
H	6.561195	-4.530433	0.887351
H	5.083150	-4.250156	1.812368
H	5.066627	-5.358809	0.440926
H	6.805973	-2.031119	0.498772
H	5.483372	-1.107077	-0.219337
H	5.329190	-1.733456	1.421509
H	0.993467	-1.478683	-1.928546
H	-5.294488	1.754153	2.552558
H	-5.267996	4.237136	2.481725
H	0.490019	-3.472385	0.336189

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.451410
N1	C10	1.443956
N1	C7	1.449093
C2	C3	1.509065
C2	H24	1.100896
C2	H23	1.092593
C3	C4	1.423428
C3	C8	1.372274
C4	C5	1.423697
C4	C9	1.417386
C5	C13	1.414265
C5	C11	1.410613
C6	C15	1.533252
C6	C20	1.464125
C6	C14	1.533787
C6	C16	1.534238
C7	H26	1.095158
C7	H25	1.104842
C7	C17	1.493427
C8	C12	1.403898
C8	H27	1.083101
C9	C18	1.366482
C9	H28	1.080669
C10	H29	1.089727
C10	H31	1.090624
C10	H30	1.102224
C11	C12	1.365683
C11	H32	1.083232
C12	H33	1.082021
C13	C19	1.364655
C13	H34	1.083391
C14	H37	1.090029
C14	H35	1.091669
C14	H36	1.089918
C15	H39	1.090024
C15	H38	1.091701
C15	H40	1.089982
C16	H42	1.089935
C16	H41	1.091698
C16	H43	1.089880
C17	C21	1.334849
C17	H44	1.085043
C18	C19	1.407860
C18	H45	1.082067
C19	H46	1.081935
C20	C22	1.205361
C21	C22	1.419761
C21	H47	1.086903

Total SCF energy

	Value	Units
Total Energy	-870.02242981	Eh
Nuclear Repulsion	1597.38016527	Eh
Electronic Energy	-2467.40259508	Eh
One Electron Energy	-4346.47136324	Eh
Two Electron Energy	1879.06876816	Eh
Potential Energy	-1735.91340009	Eh
Kinetic Energy	865.89097028	Eh
Virial Ratio	2.00477134
Dispersion correction	-0.019434587	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.06713	-19.03246	0.03467
y	-17.68903	17.53314	-0.15589
z	-3.59010	3.59281	0.00271
μ [Debye]			0.40599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02242981	Eh
Final Single Point Energy	-870.04186439
Nuclear Repulsion	1597.38016527	Eh
Dispersion correction	-0.019434587	Eh

Report data

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