terbinafine_CONF171_gas

Title:	terbinafine_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433564
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_CONF171_gas
N	-1.262454	-0.651891	-0.926000
C	-2.400217	0.185639	-0.618294
C	-2.019523	1.618154	-0.319603
C	-2.906693	2.474078	0.395491
C	-2.521100	3.819106	0.644289
C	5.230141	-3.816709	-0.408345
C	-0.503788	-0.991526	0.264200
C	-0.828346	2.121356	-0.774040
C	-4.174221	2.051631	0.865065
C	-1.627659	-1.824250	-1.686781
C	-1.275478	4.286336	0.169653
C	-0.451185	3.454812	-0.529664
C	-3.392861	4.671351	1.358544
C	5.986105	-3.964411	0.918362
C	5.918891	-2.760495	-1.280894
C	5.208339	-5.162281	-1.144603
C	0.872585	-1.460695	-0.070309
C	-4.999395	2.901404	1.548593
C	-4.605296	4.227403	1.803665
C	3.856192	-3.391229	-0.134646
C	1.400331	-2.607979	0.362315
C	2.729287	-3.025118	0.086026
H	-2.987099	-0.234983	0.214416
H	-3.071832	0.181807	-1.483024
H	-0.416903	-0.089573	0.878048
H	-1.022961	-1.741854	0.886371
H	-0.166917	1.470244	-1.330128
H	-4.509603	1.040555	0.679392
H	-2.104352	-1.529307	-2.622058
H	-2.316146	-2.498006	-1.151934
H	-0.736064	-2.398307	-1.937957
H	-0.989079	5.312632	0.364870
H	0.500131	3.813498	-0.900312
H	-3.082677	5.692341	1.546021
H	6.013331	-3.020628	1.462941
H	7.014868	-4.279349	0.732546
H	5.514499	-4.708949	1.559674
H	6.947321	-3.059508	-1.493038
H	5.399963	-2.634912	-2.231299
H	5.944007	-1.792329	-0.780735
H	4.675725	-5.084448	-2.092548
H	6.227500	-5.492996	-1.354644
H	4.719215	-5.931029	-0.546325
H	1.468317	-0.796945	-0.688803
H	-5.962988	2.552206	1.895634
H	-5.263812	4.891089	2.348047
H	0.798273	-3.274258	0.974655

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	C7	1.451724
N1	C2	1.445906
N1	C10	1.444503
C2	C3	1.512033
C2	H23	1.102161
C2	H24	1.094915
C3	C4	1.425144
C3	C8	1.370630
C4	C9	1.416188
C4	C5	1.421155
C5	C13	1.412958
C5	C11	1.412500
C6	C20	1.464131
C6	C14	1.534095
C6	C16	1.533987
C6	C15	1.533397
C7	C17	1.492119
C7	H25	1.094476
C7	H26	1.104368
C8	H27	1.081975
C8	C12	1.407151
C9	C18	1.367566
C9	H28	1.081309
C10	H29	1.090399
C10	H31	1.089758
C10	H30	1.101827
C11	H32	1.083244
C11	C12	1.363794
C12	H33	1.082145
C13	H34	1.083412
C13	C19	1.365731
C14	H37	1.089968
C14	H36	1.091818
C14	H35	1.089970
C15	H39	1.090104
C15	H40	1.090016
C15	H38	1.091825
C16	H42	1.091869
C16	H41	1.090108
C16	H43	1.090024
C17	H44	1.085355
C17	C21	1.334893
C18	C19	1.406645
C18	H45	1.082076
C19	H46	1.081885
C20	C22	1.205259
C21	C22	1.420023
C21	H47	1.086905

Total SCF energy

	Value	Units
Total Energy	-870.02392177	Eh
Nuclear Repulsion	1578.90736743	Eh
Electronic Energy	-2448.93128920	Eh
One Electron Energy	-4309.49340011	Eh
Two Electron Energy	1860.56211091	Eh
Potential Energy	-1735.91055582	Eh
Kinetic Energy	865.88663405	Eh
Virial Ratio	2.00477809
Dispersion correction	-0.018850003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.26644	-21.30266	-0.03622
y	-22.21929	22.02077	-0.19852
z	-4.70733	4.70136	-0.00597
μ [Debye]			0.51315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02392177	Eh
Final Single Point Energy	-870.04277177
Nuclear Repulsion	1578.90736743	Eh
Dispersion correction	-0.018850003	Eh

Report data

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