terbinafine_CONF32_gas

Title:	terbinafine_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433543
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_CONF32_gas
N	-1.852689	-0.917750	-0.394713
C	-3.102887	-0.390214	0.115259
C	-2.950359	0.867612	0.928966
C	-2.371556	2.048031	0.377103
C	-2.284441	3.214082	1.183341
C	5.065579	-2.768655	-1.239166
C	-0.884858	-1.220893	0.640286
C	-3.402566	0.887357	2.222410
C	-1.884941	2.114688	-0.950522
C	-2.078315	-2.033094	-1.282591
C	-2.764434	3.181733	2.512426
C	-3.313132	2.042535	3.022119
C	-1.722081	4.391953	0.642341
C	5.279262	-1.696618	-2.314456
C	5.224659	-4.162974	-1.858539
C	6.090371	-2.579232	-0.113798
C	0.487766	-1.356898	0.070579
C	-1.351477	3.272274	-1.446824
C	-1.265025	4.424777	-0.644150
C	3.714326	-2.639256	-0.689896
C	1.282860	-2.409315	0.273398
C	2.598835	-2.522565	-0.248125
H	-3.646373	-1.134566	0.723409
H	-3.745728	-0.183517	-0.747644
H	-0.878203	-0.389405	1.351033
H	-1.151431	-2.123716	1.217989
H	-3.840467	-0.010309	2.642653
H	-1.910748	1.228879	-1.567662
H	-2.721005	-1.727057	-2.109709
H	-2.556167	-2.893955	-0.787426
H	-1.135113	-2.377147	-1.705806
H	-2.690481	4.076141	3.118909
H	-3.679609	2.018240	4.039696
H	-1.659820	5.274258	1.267903
H	5.177299	-0.694998	-1.896916
H	4.555511	-1.799973	-3.122853
H	6.280149	-1.785954	-2.741017
H	5.073998	-4.944091	-1.113441
H	4.504272	-4.320919	-2.661082
H	6.227241	-4.279228	-2.274770
H	7.104338	-2.664344	-0.509627
H	5.988615	-1.597891	0.349148
H	5.965692	-3.332443	0.664162
H	0.837403	-0.524364	-0.530725
H	-0.985533	3.300899	-2.464797
H	-0.836062	5.332473	-1.047705
H	0.921264	-3.243335	0.868536

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	1.449607
N1	C10	1.443339
N1	C7	1.449074
C2	C3	1.505825
C2	H23	1.104212
C2	H24	1.095705
C3	C8	1.370357
C3	C4	1.425817
C4	C5	1.420311
C4	C9	1.415565
C5	C11	1.413473
C5	C13	1.412908
C6	C20	1.464352
C6	C15	1.533967
C6	C16	1.533797
C6	C14	1.533353
C7	C17	1.492367
C7	H25	1.093882
C7	H26	1.104487
C8	H27	1.083589
C8	C12	1.407824
C9	H28	1.079901
C9	C18	1.367810
C10	H31	1.089547
C10	H30	1.102095
C10	H29	1.091253
C11	H32	1.083170
C11	C12	1.363315
C12	H33	1.081831
C13	C19	1.365663
C13	H34	1.083359
C14	H35	1.089944
C14	H37	1.091655
C14	H36	1.089956
C15	H38	1.089960
C15	H40	1.091757
C15	H39	1.089945
C16	H43	1.089997
C16	H41	1.091812
C16	H42	1.089818
C17	C21	1.334500
C17	H44	1.084862
C18	C19	1.407133
C18	H45	1.082129
C19	H46	1.082025
C20	C22	1.205445
C21	C22	1.420071
C21	H47	1.086522

Total SCF energy

	Value	Units
Total Energy	-870.02531316	Eh
Nuclear Repulsion	1614.71565920	Eh
Electronic Energy	-2484.74097236	Eh
One Electron Energy	-4381.22970478	Eh
Two Electron Energy	1896.48873243	Eh
Potential Energy	-1735.92474562	Eh
Kinetic Energy	865.89943246	Eh
Virial Ratio	2.00476485
Dispersion correction	-0.019739512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89167	-19.90826	-0.01658
y	-17.65636	17.52726	-0.12910
z	-8.46316	8.44461	-0.01855
μ [Debye]			0.33418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02531316	Eh
Final Single Point Energy	-870.04505267
Nuclear Repulsion	1614.7156592	Eh
Dispersion correction	-0.019739512	Eh

Report data

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