terbinafine_CONF170_gas

Title:	terbinafine_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465808
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_CONF170_gas
N	1.931299	-1.395806	0.713769
C	1.814072	-0.377170	-0.397647
C	2.567261	0.876888	-0.085705
C	1.916761	2.033957	0.432430
C	2.715458	3.167083	0.748202
C	-4.916287	-2.287313	-1.346110
C	1.259732	-2.706247	0.346987
C	3.924740	0.886499	-0.298324
C	0.520589	2.125164	0.645367
C	1.473013	-0.883438	2.030842
C	4.110307	3.121980	0.532730
C	4.707650	2.008979	0.014034
C	2.101875	4.328124	1.270233
C	-5.594947	-3.372673	-0.499980
C	-5.269250	-2.474657	-2.826664
C	-5.365387	-0.898475	-0.871360
C	-0.219733	-2.589392	0.266192
C	-0.043724	3.264625	1.148142
C	0.752575	4.378732	1.470178
C	-3.467661	-2.393618	-1.181058
C	-0.872052	-2.573270	-0.904046
C	-2.273338	-2.483312	-1.036215
H	0.751586	-0.224380	-0.567612
H	2.219403	-0.863377	-1.286029
H	1.692413	-3.017909	-0.604261
H	1.567228	-3.424608	1.108993
H	4.410096	0.019195	-0.734728
H	-0.133543	1.300660	0.393191
H	0.432465	-0.582882	1.959600
H	2.075714	-0.027071	2.316610
H	1.579263	-1.671896	2.772028
H	4.704110	3.994196	0.775396
H	5.773223	1.988747	-0.165721
H	2.721532	5.183962	1.505944
H	-5.287486	-4.370736	-0.810601
H	-6.677346	-3.303158	-0.614560
H	-5.360484	-3.257612	0.558061
H	-6.348375	-2.392423	-2.961375
H	-4.794040	-1.715907	-3.448031
H	-4.958679	-3.454256	-3.189019
H	-4.891814	-0.106482	-1.451387
H	-6.445112	-0.802479	-0.991296
H	-5.128871	-0.741376	0.180897
H	-0.782016	-2.568805	1.191914
H	-1.114581	3.313727	1.292300
H	0.291812	5.272731	1.866851
H	-0.305234	-2.639241	-1.830623
H	2.928797	-1.593497	0.810410

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	H48	1.021481
N1	C10	1.485674
N1	C2	1.512153
N1	C7	1.517494
C2	H24	1.090831
C2	H23	1.086789
C2	C3	1.495748
C3	C8	1.374063
C3	C4	1.424929
C4	C9	1.415259
C4	C5	1.421831
C5	C11	1.412114
C5	C13	1.413158
C6	C16	1.534910
C6	C15	1.533532
C6	C20	1.461869
C6	C14	1.534445
C7	H25	1.090513
C7	H26	1.091444
C7	C17	1.486270
C8	H27	1.085465
C8	C12	1.403737
C9	C18	1.367334
C9	H28	1.082261
C10	H31	1.087342
C10	H30	1.085484
C10	H29	1.085426
C11	H32	1.082705
C11	C12	1.365517
C12	H33	1.080818
C13	C19	1.364972
C13	H34	1.082586
C14	H35	1.089563
C14	H37	1.089799
C14	H36	1.090664
C15	H38	1.090605
C15	H40	1.089665
C15	H39	1.089781
C16	H43	1.089892
C16	H42	1.090599
C16	H41	1.089934
C17	H44	1.083304
C17	C21	1.339865
C18	H45	1.081632
C18	C19	1.406781
C19	H46	1.081150
C20	C22	1.206413
C21	C22	1.410377
C21	H47	1.088200

Total SCF energy

	Value	Units
Total Energy	-870.41376419	Eh
Nuclear Repulsion	1647.69882405	Eh
Electronic Energy	-2518.11258824	Eh
One Electron Energy	-4427.36617469	Eh
Two Electron Energy	1909.25358645	Eh
Potential Energy	-1736.66437865	Eh
Kinetic Energy	866.25061446	Eh
Virial Ratio	2.00480594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-20.09154	22.10556	2.01403
y	-14.93168	13.59520	-1.33647
z	-1.92972	2.87980	0.95009
μ [Debye]			6.60140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.41376419	Eh
Dispersion correction	-0.02119577	Eh
Final Single Point Energy	-870.43495996	Eh
Nuclear Repulsion	1647.69882405	Eh

Report data

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