terbinafine_CONF149_octanol

Title:	terbinafine_CONF149_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465868
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_CONF149_octanol
N	1.894006	-1.243507	-0.334167
C	3.049587	-0.280395	-0.356722
C	2.609083	1.132512	-0.607953
C	2.513430	2.101695	0.433444
C	2.064423	3.410604	0.102203
C	-5.011173	-3.082780	-0.543027
C	0.912582	-0.951076	0.766359
C	2.286162	1.483462	-1.895727
C	2.834785	1.831630	1.786414
C	2.385795	-2.641652	-0.285105
C	1.727756	3.719394	-1.234813
C	1.837327	2.776059	-2.216381
C	1.955564	4.388831	1.118156
C	-6.024440	-2.040974	-1.029985
C	-5.517260	-3.744486	0.743682
C	-4.798932	-4.147133	-1.625847
C	-0.339299	-1.745534	0.612151
C	2.717777	2.799261	2.746667
C	2.273924	4.093052	2.413085
C	-3.732637	-2.419337	-0.277775
C	-1.446562	-1.191041	0.109653
C	-2.672566	-1.876208	-0.083278
H	3.699603	-0.618398	-1.162924
H	3.589062	-0.415745	0.577826
H	1.425442	-1.164439	1.704397
H	0.690382	0.112675	0.723149
H	2.380371	0.749522	-2.688666
H	3.182452	0.850531	2.080451
H	3.062602	-2.807201	-1.118440
H	1.548005	-3.327404	-0.364669
H	2.908037	-2.799343	0.655006
H	1.383636	4.719309	-1.470116
H	1.586581	3.016438	-3.240905
H	1.612099	5.380671	0.850127
H	-5.685621	-1.554149	-1.945342
H	-6.194411	-1.268822	-0.278674
H	-6.981282	-2.522329	-1.240044
H	-6.471574	-4.239365	0.554278
H	-4.815899	-4.495750	1.108977
H	-5.670664	-3.010591	1.535793
H	-4.433466	-3.704623	-2.553325
H	-4.082782	-4.904564	-1.304923
H	-5.744436	-4.647954	-1.842172
H	-0.336100	-2.783609	0.923018
H	2.971635	2.568765	3.773127
H	2.186056	4.847621	3.183700
H	-1.432938	-0.142809	-0.177439
H	1.389379	-1.130157	-1.218732

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	1.504480
N1	C10	1.482927
N1	H48	1.024672
N1	C7	1.503285
C2	H24	1.087535
C2	C3	1.501155
C2	H23	1.089371
C3	C8	1.373246
C3	C4	1.425824
C4	C9	1.416592
C4	C5	1.422874
C5	C11	1.412908
C5	C13	1.414545
C6	C14	1.532709
C6	C20	1.464640
C6	C16	1.533099
C6	C15	1.532840
C7	H26	1.087569
C7	H25	1.090167
C7	C17	1.490688
C8	H27	1.084572
C8	C12	1.405375
C9	C18	1.368242
C9	H28	1.081612
C10	H30	1.085577
C10	H31	1.086928
C10	H29	1.086242
C11	C12	1.365783
C11	H32	1.083336
C12	H33	1.081806
C13	H34	1.083307
C13	C19	1.365899
C14	H36	1.090677
C14	H35	1.090722
C14	H37	1.091501
C15	H39	1.090754
C15	H40	1.090676
C15	H38	1.091556
C16	H41	1.090686
C16	H42	1.090672
C16	H43	1.091602
C17	C21	1.336412
C17	H44	1.083627
C18	C19	1.407898
C18	H45	1.082216
C19	H46	1.082101
C20	C22	1.206884
C21	C22	1.417661
C21	H47	1.086921

Solvation input


CPCM Dielectric	-0.09769208Eh
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	-870.50615332	Eh
Nuclear Repulsion	1634.65665656	Eh
Electronic Energy	-2505.16280988	Eh
One Electron Energy	-4400.80340730	Eh
Two Electron Energy	1895.64059741	Eh
Potential Energy	-1736.71978228	Eh
Kinetic Energy	866.21362896	Eh
Virial Ratio	2.00495550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.40058	20.38609	2.98550
y	-22.07004	19.95077	-2.11928
z	-2.79596	2.20104	-0.59492
μ [Debye]			9.42815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.50615332	Eh
Dispersion correction	-0.02057776	Eh
Final Single Point Energy	-870.52673108	Eh
CPCM Dielectric	-0.09769208	Eh
Nuclear Repulsion	1634.65665656	Eh

Report data

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