terbinafine_CONF81_octanol

Title:	terbinafine_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466942
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_CONF81_octanol
N	1.832472	-0.698132	-1.033421
C	1.756031	-0.424934	0.444485
C	1.525935	1.022327	0.751808
C	2.557696	1.989244	0.564399
C	2.260982	3.357532	0.810133
C	-4.837947	-3.380740	0.007101
C	0.556425	-0.407667	-1.775529
C	0.298128	1.419342	1.216054
C	3.871006	1.654713	0.152129
C	2.339721	-2.070096	-1.284481
C	0.975371	3.721487	1.273447
C	0.019040	2.771400	1.489467
C	3.260405	4.335417	0.600374
C	-4.730169	-4.660816	-0.828227
C	-6.157828	-2.667070	-0.304022
C	-4.770238	-3.725071	1.499891
C	-0.548615	-1.343014	-1.432816
C	4.819896	2.623773	-0.034406
C	4.511572	3.980201	0.180117
C	-3.718702	-2.495075	-0.322612
C	-1.689967	-0.923639	-0.878561
C	-2.784153	-1.779635	-0.589815
H	2.689302	-0.793379	0.870335
H	0.949979	-1.043745	0.836431
H	0.290041	0.626882	-1.565879
H	0.814765	-0.481075	-2.832892
H	-0.475805	0.678916	1.376804
H	4.155880	0.620674	-0.000414
H	1.708154	-2.792771	-0.776022
H	3.353167	-2.141368	-0.899867
H	2.340816	-2.260728	-2.354470
H	0.764485	4.766937	1.463767
H	-0.958893	3.049910	1.858902
H	3.017850	5.375199	0.783984
H	-3.796684	-5.189526	-0.630430
H	-4.776827	-4.444194	-1.896289
H	-5.555054	-5.333089	-0.585511
H	-6.998206	-3.320374	-0.062288
H	-6.264199	-1.752517	0.280576
H	-6.229593	-2.404938	-1.360324
H	-4.850425	-2.830885	2.119215
H	-5.592903	-4.392174	1.764022
H	-3.835764	-4.228767	1.750827
H	-0.432769	-2.387047	-1.701390
H	5.818238	2.344240	-0.344945
H	5.269837	4.735741	0.022132
H	-1.814229	0.126314	-0.628425
H	2.524400	-0.059029	-1.432555

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	C7	1.504457
N1	C10	1.484122
N1	H48	1.022998
N1	C2	1.504888
C2	C3	1.497316
C2	H23	1.089998
C2	H24	1.089160
C3	C4	1.426388
C3	C8	1.371370
C4	C5	1.421491
C4	C9	1.416567
C5	C13	1.413897
C5	C11	1.414185
C6	C16	1.533483
C6	C14	1.532313
C6	C15	1.532386
C6	C20	1.464863
C7	H26	1.090938
C7	C17	1.487763
C7	H25	1.088671
C8	H27	1.083071
C8	C12	1.407375
C9	C18	1.369038
C9	H28	1.083356
C10	H30	1.086315
C10	H31	1.086839
C10	H29	1.086125
C11	H32	1.083356
C11	C12	1.365247
C12	H33	1.081852
C13	H34	1.083371
C13	C19	1.366826
C14	H35	1.090895
C14	H36	1.090806
C14	H37	1.091466
C15	H40	1.090705
C15	H38	1.091548
C15	H39	1.090631
C16	H43	1.090835
C16	H41	1.090670
C16	H42	1.091590
C17	H44	1.084231
C17	C21	1.336323
C18	H45	1.082248
C18	C19	1.407473
C19	H46	1.082019
C20	C22	1.206911
C21	C22	1.418924
C21	H47	1.086467

Solvation input


CPCM Dielectric	-0.09687602Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-870.50684097	Eh
Nuclear Repulsion	1648.21249522	Eh
Electronic Energy	-2518.71933620	Eh
One Electron Energy	-4427.73486703	Eh
Two Electron Energy	1909.01553084	Eh
Potential Energy	-1736.71207778	Eh
Kinetic Energy	866.20523681	Eh
Virial Ratio	2.00496603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-16.91964	19.80731	2.88767
y	-22.28906	21.03770	-1.25136
z	-3.70925	2.08110	-1.62815
μ [Debye]			9.00651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50684097	Eh
Dispersion correction	-0.02145002	Eh
Final Single Point Energy	-870.52829099	Eh
CPCM Dielectric	-0.09687602	Eh
Nuclear Repulsion	1648.21249522	Eh

Report data

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