terbinafine_CONF169_gas

Title:	terbinafine_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433565
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_CONF169_gas
N	-1.057009	-0.356437	-1.183866
C	-2.262360	0.365960	-0.843446
C	-1.996946	1.693230	-0.171272
C	-3.014028	2.335205	0.593473
C	-2.736470	3.589334	1.200831
C	5.336059	-3.722776	-0.651779
C	-0.439697	-0.955734	-0.014641
C	-0.786705	2.316385	-0.329764
C	-4.307752	1.786871	0.769777
C	-1.280326	-1.325696	-2.231660
C	-1.466806	4.182569	1.024428
C	-0.516327	3.560416	0.269776
C	-3.738014	4.227502	1.966559
C	5.543741	-4.033518	-2.139451
C	5.625443	-4.976267	0.182914
C	6.273770	-2.586186	-0.226512
C	0.972916	-1.358731	-0.278385
C	-5.259265	2.431271	1.510752
C	-4.972711	3.664843	2.122552
C	3.948142	-3.308842	-0.435211
C	1.455903	-2.581049	-0.047649
C	2.807032	-2.961128	-0.262474
H	-2.927797	-0.250964	-0.217860
H	-2.818753	0.555528	-1.767026
H	-0.441696	-0.210766	0.787195
H	-1.017445	-1.819158	0.360524
H	-0.026309	1.831773	-0.927785
H	-4.561862	0.843316	0.307467
H	-1.654168	-0.827984	-3.126971
H	-2.000899	-2.111624	-1.954192
H	-0.343510	-1.816699	-2.493280
H	-1.263051	5.138171	1.491771
H	0.453743	4.018307	0.127901
H	-3.509367	5.179679	2.429754
H	4.887695	-4.838958	-2.468933
H	6.575633	-4.341523	-2.318711
H	5.339027	-3.159157	-2.757046
H	6.657729	-5.298298	0.033888
H	5.480305	-4.783685	1.245653
H	4.969964	-5.798731	-0.102871
H	6.085371	-1.683081	-0.806784
H	6.144164	-2.341685	0.827427
H	7.313842	-2.878221	-0.382208
H	1.629481	-0.587556	-0.666405
H	-6.240145	1.989746	1.627372
H	-5.730634	4.164426	2.710934
H	0.790541	-3.351192	0.332000

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	1.445896
N1	C10	1.444716
N1	C7	1.451660
C2	H23	1.102161
C2	C3	1.511260
C2	H24	1.094764
C3	C4	1.425280
C3	C8	1.370447
C4	C5	1.420831
C4	C9	1.416148
C5	C11	1.412477
C5	C13	1.413042
C6	C20	1.464430
C6	C14	1.533904
C6	C15	1.533524
C6	C16	1.533620
C7	H25	1.094496
C7	C17	1.492462
C7	H26	1.104555
C8	C12	1.407184
C8	H27	1.081980
C9	H28	1.081017
C9	C18	1.367360
C10	H29	1.090439
C10	H30	1.101770
C10	H31	1.089566
C11	H32	1.083098
C11	C12	1.363812
C12	H33	1.082048
C13	C19	1.365795
C13	H34	1.083268
C14	H37	1.089880
C14	H36	1.091697
C14	H35	1.089811
C15	H39	1.089755
C15	H38	1.091571
C15	H40	1.089850
C16	H42	1.089663
C16	H41	1.089866
C16	H43	1.091456
C17	C21	1.334383
C17	H44	1.084596
C18	H45	1.081975
C18	C19	1.406454
C19	H46	1.081769
C20	C22	1.205353
C21	C22	1.419915
C21	H47	1.086260

Total SCF energy

	Value	Units
Total Energy	-870.02397795	Eh
Nuclear Repulsion	1577.25215741	Eh
Electronic Energy	-2447.27613537	Eh
One Electron Energy	-4306.17301678	Eh
Two Electron Energy	1858.89688141	Eh
Potential Energy	-1735.92062779	Eh
Kinetic Energy	865.89664983	Eh
Virial Ratio	2.00476654
Dispersion correction	-0.018816498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.36385	-22.38905	-0.02520
y	-21.04507	20.83237	-0.21270
z	-7.22010	7.15145	-0.06865
μ [Debye]			0.57171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02397795	Eh
Final Single Point Energy	-870.04279445
Nuclear Repulsion	1577.25215741	Eh
Dispersion correction	-0.018816498	Eh

Report data

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