terbinafine_CONF93_gas

Title:	terbinafine_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465844
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H26N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
terbinafine_CONF93_gas
N	0.093664	-2.889683	-1.253098
C	0.126431	-2.289477	0.058696
C	1.231107	-1.274447	0.172382
C	1.283602	-0.133598	-0.694311
C	2.376535	0.765229	-0.586958
C	-3.569059	0.581976	0.193674
C	2.142294	1.430833	2.604368
C	2.260796	-1.495216	1.064794
C	0.276982	0.141675	-1.640401
C	-0.958010	-3.873391	-1.401078
C	3.386096	0.515991	0.370868
C	3.336021	-0.608728	1.173585
C	2.431426	1.902680	-1.417910
C	-3.520825	1.661829	-0.892820
C	-4.672415	0.903297	1.218493
C	-3.821255	-0.798581	-0.432317
C	0.929795	1.514478	1.983151
C	0.349687	1.264389	-2.427721
C	1.431699	2.151884	-2.320368
C	-2.299050	0.548364	0.900861
C	-0.014917	0.501384	2.132110
C	-1.242756	0.525637	1.499907
H	0.230022	-3.020792	0.876894
H	-0.839419	-1.796227	0.223402
H	2.869942	2.226305	2.527497
H	2.361040	0.642410	3.311557
H	2.241639	-2.382316	1.686043
H	-0.527238	-0.564769	-1.782409
H	-0.902351	-4.319123	-2.392416
H	-1.932709	-3.388526	-1.317923
H	-0.928168	-4.683843	-0.660841
H	4.240182	1.181081	0.422907
H	4.145483	-0.820522	1.860019
H	3.276883	2.575054	-1.339510
H	-3.348956	2.649419	-0.466410
H	-4.470634	1.685784	-1.427355
H	-2.731110	1.460598	-1.616557
H	-4.727316	0.147550	2.000839
H	-4.514459	1.874081	1.686356
H	-5.633596	0.930106	0.704438
H	-4.782952	-0.790181	-0.945764
H	-3.054541	-1.049698	-1.166324
H	-3.848780	-1.583692	0.322693
H	0.712339	2.338873	1.317022
H	-0.424750	1.457806	-3.158134
H	1.480117	3.022578	-2.959743
H	0.187664	-0.311297	2.823505
H	0.991371	-3.299727	-1.472719

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.442957
N1	C10	1.447618
N1	H48	1.011062
C2	H23	1.102271
C2	C3	1.504500
C2	H24	1.096946
C3	C4	1.433684
C3	C8	1.380361
C4	C9	1.408597
C4	C5	1.419126
C5	C13	1.409712
C5	C11	1.413776
C6	C20	1.454017
C6	C15	1.539771
C6	C14	1.532605
C6	C16	1.536686
C7	H26	1.081470
C7	H25	1.080813
C7	C17	1.364940
C8	C12	1.397786
C8	H27	1.083173
C9	C18	1.373188
C9	H28	1.079814
C10	H29	1.088359
C10	H30	1.091809
C10	H31	1.098032
C11	C12	1.382698
C11	H32	1.083751
C12	H33	1.082256
C13	H34	1.083066
C13	C19	1.369667
C14	H35	1.089357
C14	H36	1.090155
C14	H37	1.089926
C15	H39	1.089159
C15	H40	1.090339
C15	H38	1.089143
C16	H41	1.090211
C16	H43	1.089586
C16	H42	1.090723
C17	H44	1.081962
C17	C21	1.393208
C18	C19	1.403539
C18	H45	1.081973
C19	H46	1.081320
C20	C22	1.214549
C21	C22	1.381252
C21	H47	1.086055

Total SCF energy

	Value	Units
Total Energy	-870.35029597	Eh
Nuclear Repulsion	1806.13207231	Eh
Electronic Energy	-2676.48236828	Eh
One Electron Energy	-4744.04027238	Eh
Two Electron Energy	2067.55790410	Eh
Potential Energy	-1736.59074611	Eh
Kinetic Energy	866.24045014	Eh
Virial Ratio	2.00474446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59822	19.05498	0.45676
y	-5.55334	6.11158	0.55823
z	-0.91011	2.44375	1.53364
μ [Debye]			4.30781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.35029597	Eh
Dispersion correction	-0.02810622	Eh
Final Single Point Energy	-870.37840219	Eh
Nuclear Repulsion	1806.13207231	Eh

Report data

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