terbinafine_CONF74_octanol

Title:	terbinafine_CONF74_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433440
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H25N
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
terbinafine_CONF74_octanol
N	-0.729184	0.324598	-0.843251
C	-1.198653	0.086938	0.511794
C	-1.815485	1.312569	1.132565
C	-3.023653	1.874648	0.624286
C	-3.553806	3.044249	1.233708
C	5.328577	-3.609551	-0.434922
C	-0.417645	-0.902730	-1.560052
C	-1.204697	1.907212	2.206437
C	-3.734098	1.306042	-0.461359
C	0.338911	1.297654	-0.907348
C	-2.882001	3.623573	2.335731
C	-1.734568	3.061728	2.816039
C	-4.750328	3.609077	0.733248
C	6.291150	-3.783921	-1.614201
C	5.002952	-4.977232	0.175883
C	5.967586	-2.707621	0.627942
C	0.781538	-1.648401	-1.050650
C	-4.894026	1.870569	-0.918483
C	-5.406478	3.039142	-0.321861
C	4.091621	-2.981965	-0.910726
C	1.905558	-1.792474	-1.759101
C	3.073877	-2.452117	-1.287266
H	-0.396291	-0.263322	1.179258
H	-1.938205	-0.719306	0.473987
H	-1.298690	-1.550640	-1.511865
H	-0.267353	-0.654442	-2.614628
H	-0.287714	1.480852	2.596328
H	-3.355690	0.414625	-0.941459
H	-0.013347	2.271776	-0.565543
H	0.664132	1.418230	-1.942046
H	1.223809	1.037503	-0.308464
H	-3.293934	4.514978	2.793582
H	-1.222056	3.501082	3.662123
H	-5.141469	4.503234	1.204422
H	5.862452	-4.423802	-2.386755
H	7.220252	-4.245288	-1.273733
H	6.539868	-2.824680	-2.070388
H	5.916352	-5.449567	0.542645
H	4.312547	-4.884333	1.015283
H	4.552183	-5.644600	-0.559942
H	6.893837	-3.156534	0.992242
H	6.207391	-1.723710	0.222633
H	5.303383	-2.568129	1.481834
H	0.729441	-2.063509	-0.048489
H	-5.421004	1.419423	-1.749708
H	-6.320832	3.479759	-0.698022
H	1.959762	-1.376797	-2.762537

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C7	1.455058
N1	C2	1.453627
N1	C10	1.446296
C2	H23	1.100897
C2	C3	1.505991
C2	H24	1.094713
C3	C4	1.426166
C3	C8	1.371081
C4	C5	1.421416
C4	C9	1.416570
C5	C11	1.414706
C5	C13	1.414622
C6	C16	1.533457
C6	C15	1.532862
C6	C14	1.532205
C6	C20	1.466395
C7	H26	1.093785
C7	H25	1.094692
C7	C17	1.501185
C8	C12	1.409001
C8	H27	1.083815
C9	C18	1.368607
C9	H28	1.080885
C10	H31	1.099720
C10	H29	1.090793
C10	H30	1.091287
C11	C12	1.364906
C11	H32	1.083476
C12	H33	1.082386
C13	H34	1.083749
C13	C19	1.366972
C14	H37	1.090922
C14	H36	1.091791
C14	H35	1.090903
C15	H40	1.090876
C15	H39	1.090817
C15	H38	1.091748
C16	H42	1.090808
C16	H43	1.090759
C16	H41	1.091869
C17	C21	1.336443
C17	H44	1.085981
C18	C19	1.408591
C18	H45	1.082670
C19	H46	1.082443
C20	C22	1.207611
C21	H47	1.087478
C21	C22	1.422226

Solvation input


CPCM Dielectric	-0.01918117Eh
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	-870.04421724	Eh
Nuclear Repulsion	1591.03134518	Eh
Electronic Energy	-2461.07556242	Eh
One Electron Energy	-4334.55708509	Eh
Two Electron Energy	1873.48152267	Eh
Potential Energy	-1735.90024962	Eh
Kinetic Energy	865.85603239	Eh
Virial Ratio	2.00483705
Dispersion correction	-0.019672505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.95555	-26.50951	0.44604
y	-16.50685	16.23354	-0.27331
z	-2.98854	3.23349	0.24495
μ [Debye]			1.46820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-870.04421724	Eh
Final Single Point Energy	-870.06388974
CPCM Dielectric	-0.01918117	Eh
Nuclear Repulsion	1591.03134518	Eh
Dispersion correction	-0.019672505	Eh

Report data

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