terbinafine_CONF120_gas

Title:	terbinafine_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433567
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_CONF120_gas
N	-2.110196	-1.315760	0.238064
C	-2.302288	-0.227858	-0.708523
C	-2.583095	1.098634	-0.055452
C	-1.583627	1.780210	0.696135
C	-1.901532	3.022092	1.306788
C	4.592792	-1.975716	-1.505406
C	-1.740226	-2.533948	-0.457242
C	-3.822599	1.668940	-0.186659
C	-0.270751	1.276511	0.845322
C	-3.263790	-1.514099	1.086198
C	-3.197343	3.564014	1.147811
C	-4.136835	2.904170	0.411255
C	-0.911806	3.699604	2.054400
C	4.840822	-3.087575	-2.531972
C	5.523532	-2.166515	-0.301721
C	4.853443	-0.608691	-2.151740
C	-0.330880	-2.506909	-0.982148
C	0.668654	1.959578	1.566652
C	0.345413	3.181403	2.185852
C	3.201158	-2.035402	-1.054568
C	0.709490	-2.126102	-0.236326
C	2.052327	-2.089582	-0.693104
H	-3.129531	-0.453751	-1.404661
H	-1.400493	-0.153634	-1.323948
H	-1.835204	-3.366514	0.246952
H	-2.435504	-2.763950	-1.282377
H	-4.583064	1.153520	-0.761341
H	-0.006404	0.338641	0.380711
H	-4.178408	-1.779339	0.531376
H	-3.472939	-0.611277	1.657682
H	-3.060874	-2.314038	1.798802
H	-3.430478	4.513629	1.614154
H	-5.126543	3.322701	0.284616
H	-1.167005	4.642775	2.522536
H	4.187641	-2.976778	-3.397538
H	4.661904	-4.071454	-2.098374
H	5.874684	-3.053591	-2.880888
H	5.355040	-3.130579	0.178187
H	6.566610	-2.125328	-0.621499
H	5.367403	-1.387618	0.444680
H	4.200465	-0.447870	-3.009353
H	4.681787	0.201331	-1.442904
H	5.887764	-0.546117	-2.495677
H	-0.161069	-2.836821	-2.001015
H	1.668729	1.557181	1.661902
H	1.094982	3.709315	2.760567
H	0.531436	-1.806867	0.787295

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	C10	1.445493
N1	C2	1.454805
N1	C7	1.450624
C2	H24	1.094299
C2	H23	1.104521
C2	C3	1.504970
C3	C4	1.424207
C3	C8	1.370706
C4	C9	1.414077
C4	C5	1.419941
C5	C13	1.413331
C5	C11	1.413534
C6	C16	1.534420
C6	C20	1.464057
C6	C14	1.533489
C6	C15	1.533473
C7	C17	1.504165
C7	H26	1.103250
C7	H25	1.094567
C8	C12	1.407849
C8	H27	1.083616
C9	C18	1.367252
C9	H28	1.079510
C10	H31	1.090359
C10	H30	1.088772
C10	H29	1.102137
C11	H32	1.083327
C11	C12	1.364021
C12	H33	1.082002
C13	H34	1.083443
C13	C19	1.366167
C14	H36	1.089971
C14	H37	1.091681
C14	H35	1.090012
C15	H38	1.090009
C15	H39	1.091772
C15	H40	1.090033
C16	H42	1.089977
C16	H43	1.091800
C16	H41	1.089837
C17	C21	1.335528
C17	H44	1.084328
C18	H45	1.082195
C18	C19	1.407391
C19	H46	1.082055
C20	C22	1.205572
C21	C22	1.418870
C21	H47	1.086929

Total SCF energy

	Value	Units
Total Energy	-870.02165506	Eh
Nuclear Repulsion	1654.97795513	Eh
Electronic Energy	-2524.99961019	Eh
One Electron Energy	-4461.81244851	Eh
Two Electron Energy	1936.81283831	Eh
Potential Energy	-1735.90715594	Eh
Kinetic Energy	865.88550089	Eh
Virial Ratio	2.00477679
Dispersion correction	-0.020860846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.43994	-15.50490	-0.06496
y	-14.02732	13.83460	-0.19272
z	-7.41605	7.25179	-0.16426
μ [Debye]			0.66448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02165506	Eh
Final Single Point Energy	-870.0425159
Nuclear Repulsion	1654.97795513	Eh
Dispersion correction	-0.020860846	Eh

Report data

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