terbinafine_CONF62_gas

Title:	terbinafine_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465828
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_CONF62_gas
N	2.188502	-1.053577	-0.672729
C	3.358600	-0.312010	-0.068590
C	2.906699	0.690106	0.943613
C	2.135960	1.819315	0.543568
C	1.632178	2.683701	1.550835
C	-4.788993	-2.102897	-1.324078
C	1.409504	-1.861517	0.343719
C	3.202762	0.492799	2.268457
C	1.840901	2.126372	-0.806869
C	2.602763	-1.872104	-1.836850
C	1.958025	2.439124	2.904308
C	2.742025	1.379128	3.257599
C	0.824005	3.781807	1.182283
C	-5.570245	-2.898498	-0.268676
C	-4.737326	-2.887158	-2.641216
C	-5.455500	-0.739387	-1.548775
C	0.070692	-2.234084	-0.190435
C	1.056328	3.199728	-1.133069
C	0.529275	4.030134	-0.128568
C	-3.427469	-1.894458	-0.834121
C	-1.006759	-1.479175	0.066102
C	-2.305175	-1.730653	-0.423394
H	3.896817	0.145127	-0.901219
H	4.013359	-1.062857	0.374088
H	2.027316	-2.725072	0.594734
H	1.319586	-1.233701	1.228638
H	3.799414	-0.361828	2.565483
H	2.282231	1.555526	-1.617545
H	3.308219	-2.630596	-1.505846
H	3.078249	-1.235475	-2.578936
H	1.731639	-2.348402	-2.277536
H	1.580551	3.113486	3.662574
H	3.000523	1.207268	4.292931
H	0.442902	4.432514	1.959131
H	-6.590726	-3.063490	-0.616729
H	-5.619702	-2.361851	0.678352
H	-5.115376	-3.871573	-0.085269
H	-4.266013	-3.860491	-2.506294
H	-5.749539	-3.052380	-3.012242
H	-4.184497	-2.342994	-3.406854
H	-5.501845	-0.161904	-0.625794
H	-4.918433	-0.150840	-2.292466
H	-6.475527	-0.883073	-1.907235
H	-0.025474	-3.131872	-0.788516
H	0.854321	3.422584	-2.172016
H	-0.091478	4.872934	-0.398817
H	-0.897364	-0.601510	0.701233
H	1.532346	-0.343868	-1.011060

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	1.511302
N1	C7	1.514190
N1	C10	1.482153
N1	H48	1.024058
C2	C3	1.494325
C2	H23	1.091752
C2	H24	1.090158
C3	C4	1.424496
C3	C8	1.371785
C4	C5	1.419699
C4	C9	1.415989
C5	C11	1.413465
C5	C13	1.412378
C6	C15	1.533815
C6	C20	1.461934
C6	C14	1.535320
C6	C16	1.534236
C7	H25	1.091067
C7	H26	1.088724
C7	C17	1.488806
C8	C12	1.405795
C8	H27	1.083792
C9	C18	1.368961
C9	H28	1.085280
C10	H30	1.087233
C10	H29	1.087447
C10	H31	1.086242
C11	C12	1.364940
C11	H32	1.082690
C12	H33	1.080865
C13	H34	1.082660
C13	C19	1.366332
C14	H37	1.089688
C14	H36	1.089632
C14	H35	1.090754
C15	H38	1.089824
C15	H39	1.090657
C15	H40	1.089925
C16	H42	1.089910
C16	H41	1.089738
C16	H43	1.090685
C17	H44	1.083038
C17	C21	1.340373
C18	H45	1.081611
C18	C19	1.405838
C19	H46	1.081055
C20	C22	1.206264
C21	C22	1.410224
C21	H47	1.088878

Total SCF energy

	Value	Units
Total Energy	-870.41689335	Eh
Nuclear Repulsion	1666.27157766	Eh
Electronic Energy	-2536.68847102	Eh
One Electron Energy	-4464.33638778	Eh
Two Electron Energy	1927.64791676	Eh
Potential Energy	-1736.65912103	Eh
Kinetic Energy	866.24222768	Eh
Virial Ratio	2.00481928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-15.67237	18.03484	2.36247
y	-15.65153	14.68117	-0.97036
z	-11.02489	10.33991	-0.68498
μ [Debye]			6.72114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41689335	Eh
Dispersion correction	-0.02123035	Eh
Final Single Point Energy	-870.4381237	Eh
Nuclear Repulsion	1666.27157766	Eh

Report data

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