terbinafine_CONF112_gas

Title:	terbinafine_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433569
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_CONF112_gas
N	-2.079523	-1.333029	0.473218
C	-2.205921	-0.417870	-0.647303
C	-2.533345	0.991431	-0.235363
C	-1.608299	1.775897	0.511794
C	-1.955966	3.107393	0.861579
C	4.621387	-2.007135	-1.328568
C	-1.631147	-2.642844	0.034574
C	-3.735868	1.540330	-0.596303
C	-0.340751	1.286703	0.906927
C	-3.295831	-1.425808	1.246868
C	-3.210512	3.626385	0.467736
C	-4.082568	2.859077	-0.246812
C	-1.036979	3.894366	1.591603
C	4.549888	-1.351880	-2.713705
C	5.246030	-3.403234	-1.446074
C	5.465982	-1.139928	-0.387635
C	-0.247228	-2.611127	-0.552952
C	0.530545	2.076303	1.604824
C	0.180171	3.393224	1.956237
C	3.266939	-2.127128	-0.786817
C	0.831708	-2.308657	0.173264
C	2.146285	-2.222163	-0.352825
H	-2.976055	-0.761591	-1.360911
H	-1.258490	-0.422840	-1.195540
H	-1.636405	-3.302651	0.906956
H	-2.327418	-3.093478	-0.693304
H	-4.440369	0.943756	-1.163608
H	-0.063405	0.271823	0.662705
H	-4.153498	-1.812107	0.672048
H	-3.570964	-0.447786	1.638524
H	-3.139078	-2.089031	2.098361
H	-3.466375	4.643568	0.738572
H	-5.041327	3.258028	-0.550542
H	-1.313048	4.907947	1.856367
H	4.104179	-0.358851	-2.656573
H	3.951963	-1.949770	-3.401585
H	5.551996	-1.250481	-3.134589
H	4.661997	-4.041924	-2.108592
H	6.257390	-3.329256	-1.850388
H	5.304814	-3.891763	-0.473531
H	5.039073	-0.142496	-0.282860
H	5.531245	-1.584636	0.605434
H	6.479372	-1.035960	-0.779799
H	-0.128721	-2.828682	-1.608211
H	1.496483	1.683310	1.893982
H	0.877244	4.006042	2.512480
H	0.712599	-2.090641	1.231573

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	1.444489
N1	C2	1.452260
N1	C7	1.452262
C2	H24	1.094630
C2	H23	1.104756
C2	C3	1.504337
C3	C4	1.424549
C3	C8	1.370266
C4	C5	1.419896
C4	C9	1.414962
C5	C13	1.413081
C5	C11	1.413630
C6	C20	1.463701
C6	C15	1.533975
C6	C16	1.533213
C6	C14	1.533974
C7	C17	1.503803
C7	H26	1.103481
C7	H25	1.093811
C8	H27	1.083539
C8	C12	1.407636
C9	C18	1.367364
C9	H28	1.080068
C10	H31	1.090631
C10	H30	1.088862
C10	H29	1.102378
C11	C12	1.363753
C11	H32	1.083272
C12	H33	1.081958
C13	H34	1.083356
C13	C19	1.365853
C14	H35	1.089967
C14	H37	1.091625
C14	H36	1.090030
C15	H38	1.089931
C15	H39	1.091692
C15	H40	1.089934
C16	H42	1.090051
C16	H41	1.090000
C16	H43	1.091587
C17	C21	1.335283
C17	H44	1.083949
C18	H45	1.082170
C18	C19	1.407314
C19	H46	1.082064
C20	C22	1.205507
C21	C22	1.418578
C21	H47	1.087077

Total SCF energy

	Value	Units
Total Energy	-870.02177305	Eh
Nuclear Repulsion	1653.96305906	Eh
Electronic Energy	-2523.98483211	Eh
One Electron Energy	-4459.78695733	Eh
Two Electron Energy	1935.80212522	Eh
Potential Energy	-1735.91761088	Eh
Kinetic Energy	865.89583783	Eh
Virial Ratio	2.00476493
Dispersion correction	-0.020735784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.51136	-15.49552	0.01584
y	-13.91685	13.71600	-0.20085
z	-6.11189	5.93492	-0.17697
μ [Debye]			0.68160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.02177305	Eh
Final Single Point Energy	-870.04250884
Nuclear Repulsion	1653.96305906	Eh
Dispersion correction	-0.020735784	Eh

Report data

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